SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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/ID_200-48b920f4/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_200-48b920f4/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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241434 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -98.930 Base-Backbone interact. energy: -0.524 local terms energy: -102.498272 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -377.077812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.077812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.373546 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -109.294 Base-Backbone interact. energy: -1.705 local terms energy: -91.902431 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -340.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.420032 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -98.143 Base-Backbone interact. energy: 1.202 local terms energy: -103.475436 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 11.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.595095 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -112.669 Base-Backbone interact. energy: -0.373 local terms energy: -114.484635 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -390.739962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.739962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641159 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -107.511 Base-Backbone interact. energy: 0.470 local terms energy: -114.253621 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -403.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.109976 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -113.334 Base-Backbone interact. energy: 0.065 local terms energy: -116.792786 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 11.037 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -423.750368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953080 (E_RNA) where: Base-Base interactions energy: -305.532 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.249 local terms energy: -126.621905 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -406.435069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.892105 (E_RNA) where: Base-Base interactions energy: -294.371 where: short stacking energy: -117.412 Base-Backbone interact. energy: -1.126 local terms energy: -121.467613 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -412.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657830 (E_RNA) where: Base-Base interactions energy: -302.527 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.915 local terms energy: -119.545282 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -417.210763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.210763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.850461 (E_RNA) where: Base-Base interactions energy: -313.455 where: short stacking energy: -118.885 Base-Backbone interact. energy: 0.483 local terms energy: -112.878146 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -407.544077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.763698 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.012 local terms energy: -114.766284 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 6.220 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -437.394442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.394442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445514 (E_RNA) where: Base-Base interactions energy: -333.995 where: short stacking energy: -122.743 Base-Backbone interact. energy: 0.150 local terms energy: -111.517470 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -433.575197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.575197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382291 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.721 local terms energy: -121.175206 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 15.807 (S_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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_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: -434.746492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.746492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.582334 (E_RNA) where: Base-Base interactions energy: -318.365 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.724 local terms energy: -125.494208 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -377.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.146092 (E_RNA) where: Base-Base interactions energy: -281.990 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.320 local terms energy: -109.835707 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 14.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -475.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823221 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.285 local terms energy: -124.212196 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -377.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726684 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.523 Base-Backbone interact. energy: 0.148 local terms energy: -100.605800 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 18.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -414.292176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.292176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.647211 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.435 local terms energy: -122.870322 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 21.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -408.600379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.600379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.084158 (E_RNA) where: Base-Base interactions energy: -304.526 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.448 local terms energy: -116.109730 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 12.484 (S_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: 8 Temperature: 1.250000 Total energy: -453.257492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.257492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.699495 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -125.690 Base-Backbone interact. energy: -1.408 local terms energy: -109.447516 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -413.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149710 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.386 local terms energy: -109.862991 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 23.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -362.327362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.351011 (E_RNA) where: Base-Base interactions energy: -259.806 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.141 local terms energy: -111.674331 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -492.353471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.028987 (E_RNA) where: Base-Base interactions energy: -353.969 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.735 local terms energy: -141.325537 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.638497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588180 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.835 local terms energy: -136.711203 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -394.627840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.627840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.246153 (E_RNA) where: Base-Base interactions energy: -297.162 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.163 local terms energy: -117.921488 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 20.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.482063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.482063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448363 (E_RNA) where: Base-Base interactions energy: -301.562 where: short stacking energy: -109.405 Base-Backbone interact. energy: -0.752 local terms energy: -104.134264 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -461.856229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.856229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.846441 (E_RNA) where: Base-Base interactions energy: -330.437 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.494 local terms energy: -134.915405 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -425.767647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.767647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.122260 (E_RNA) where: Base-Base interactions energy: -307.859 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.299 local terms energy: -139.964410 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 22.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -381.816823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.816823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835473 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.926 local terms energy: -112.284082 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 8.019 (S_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: 10 Temperature: 0.900000 Total energy: -512.284651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.284651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.059626 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.574 local terms energy: -138.406860 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -419.399623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.399623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.870711 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.288 local terms energy: -110.168466 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 16.471 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -415.102611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.102611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.710620 (E_RNA) where: Base-Base interactions energy: -314.244 where: short stacking energy: -121.514 Base-Backbone interact. energy: 1.523 local terms energy: -122.990118 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 20.608 (S_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: 10 Temperature: 1.200000 Total energy: -465.488125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.994169 (E_RNA) where: Base-Base interactions energy: -343.964 where: short stacking energy: -129.814 Base-Backbone interact. energy: 1.076 local terms energy: -126.105966 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 3.506 (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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -371.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.637603 (E_RNA) where: Base-Base interactions energy: -268.663 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.420 local terms energy: -111.554690 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -440.270486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009003 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -129.936 Base-Backbone interact. energy: 0.129 local terms energy: -112.105956 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 16.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -379.834904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.834904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.827768 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -99.336 Base-Backbone interact. energy: 1.085 local terms energy: -119.973602 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -516.854982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129292 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.029 local terms energy: -143.483726 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -468.307766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.307766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.215046 (E_RNA) where: Base-Base interactions energy: -339.531 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.645 local terms energy: -144.039450 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 15.907 (S_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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -473.484856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.119306 (E_RNA) where: Base-Base interactions energy: -341.600 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.092 local terms energy: -136.427768 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 4.634 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -412.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.505511 (E_RNA) where: Base-Base interactions energy: -314.807 where: short stacking energy: -123.581 Base-Backbone interact. energy: 5.935 local terms energy: -122.633627 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 19.268 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -450.622510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.622510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.144113 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -132.117 Base-Backbone interact. energy: 4.810 local terms energy: -126.694130 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 21.522 (S_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: 11 Temperature: 1.300000 Total energy: -418.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.645721 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -119.786 Base-Backbone interact. energy: -0.426 local terms energy: -95.061715 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -362.782825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747759 (E_RNA) where: Base-Base interactions energy: -267.075 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.478 local terms energy: -113.689873 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -512.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.129712 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -137.141 Base-Backbone interact. energy: -1.106 local terms energy: -142.288054 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -479.004720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.004720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326454 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.477 local terms energy: -135.848969 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -469.497753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.497753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115659 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.732 local terms energy: -142.168115 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -475.327385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583609 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.116 local terms energy: -135.764210 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -467.063589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049511 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.027 local terms energy: -139.596572 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.308984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.909282 (E_RNA) where: Base-Base interactions energy: -338.361 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.412 local terms energy: -134.136863 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -419.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.061024 (E_RNA) where: Base-Base interactions energy: -307.855 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.594 local terms energy: -129.611895 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 18.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -463.581382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.083150 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.805 local terms energy: -124.575389 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. 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: -365.961117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.961117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.550859 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -96.901 Base-Backbone interact. energy: 0.246 local terms energy: -115.421806 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -507.809071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231232 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.944 local terms energy: -144.192651 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -487.302560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.302560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.349222 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -136.053 Base-Backbone interact. energy: 0.645 local terms energy: -133.542649 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -493.330244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.330244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259970 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.125 local terms energy: -142.476095 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 4.930 (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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -474.698473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.698473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.682786 (E_RNA) where: Base-Base interactions energy: -362.163 where: short stacking energy: -142.427 Base-Backbone interact. energy: -1.335 local terms energy: -127.185328 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 15.984 (S_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: 13 Temperature: 1.150000 Total energy: -470.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516099 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.395 local terms energy: -134.656744 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.762 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -466.689132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.689132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.317473 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -133.084 Base-Backbone interact. energy: -1.825 local terms energy: -125.876841 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 20.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -492.922744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.547441 (E_RNA) where: Base-Base interactions energy: -369.757 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.639 local terms energy: -129.150735 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -41.999 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: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -421.381330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.381330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.478234 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.891 local terms energy: -106.149546 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 11.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -365.437322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.437322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990158 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.600 local terms energy: -109.107003 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 13.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.431228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.431228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.770954 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -149.071 Base-Backbone interact. energy: -1.495 local terms energy: -140.877694 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912589 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.789 local terms energy: -141.843987 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.978815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.694262 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -129.585 Base-Backbone interact. energy: 0.586 local terms energy: -153.232096 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -494.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978419 (E_RNA) where: Base-Base interactions energy: -372.296 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.179 local terms energy: -128.503316 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -458.001087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.001087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868803 (E_RNA) where: Base-Base interactions energy: -353.316 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.819 local terms energy: -118.733710 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 14.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -494.408663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.504630 (E_RNA) where: Base-Base interactions energy: -371.586 where: short stacking energy: -137.381 Base-Backbone interact. energy: 0.260 local terms energy: -127.179546 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -452.688184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.688184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431422 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.840 local terms energy: -133.896541 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 16.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -467.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514215 (E_RNA) where: Base-Base interactions energy: -346.117 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.154 local terms energy: -126.551068 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -361.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.573037 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.757 local terms energy: -104.664146 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 15.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -533.807016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574470 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -149.496 Base-Backbone interact. energy: -1.126 local terms energy: -143.908782 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. 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: -517.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202509 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.355 local terms energy: -139.793196 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.176 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: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.485106 (E_RNA) where: Base-Base interactions energy: -363.693 where: short stacking energy: -137.565 Base-Backbone interact. energy: -1.158 local terms energy: -133.633495 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 8.126 (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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -505.871151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.737783 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.661 local terms energy: -130.558213 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -465.070271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.070271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.214785 (E_RNA) where: Base-Base interactions energy: -350.421 where: short stacking energy: -129.918 Base-Backbone interact. energy: 0.686 local terms energy: -125.198997 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -500.793978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584446 (E_RNA) where: Base-Base interactions energy: -367.895 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.937 local terms energy: -135.752693 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -439.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137858 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -138.495 Base-Backbone interact. energy: 1.903 local terms energy: -125.286214 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 12.675 (S_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: 15 Temperature: 1.250000 Total energy: -467.153048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.153048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.273840 (E_RNA) where: Base-Base interactions energy: -354.877 where: short stacking energy: -138.122 Base-Backbone interact. energy: 0.029 local terms energy: -116.425415 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -39.171 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -433.657757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.657757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.455940 (E_RNA) where: Base-Base interactions energy: -329.750 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.112 local terms energy: -120.593046 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 16.798 (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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -367.483971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.483971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161243 (E_RNA) where: Base-Base interactions energy: -271.496 where: short stacking energy: -105.957 Base-Backbone interact. energy: -1.797 local terms energy: -108.867556 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -521.625611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.625611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899808 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -150.927 Base-Backbone interact. energy: -0.734 local terms energy: -135.964740 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -508.167357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.167357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556556 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.466 local terms energy: -131.497953 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -530.304423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078068 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.206 local terms energy: -144.550272 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.905563 (E_RNA) where: Base-Base interactions energy: -352.212 where: short stacking energy: -135.072 Base-Backbone interact. energy: 0.763 local terms energy: -135.457329 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -508.311442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941516 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -138.546 Base-Backbone interact. energy: 2.385 local terms energy: -138.807335 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -448.797961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.624752 (E_RNA) where: Base-Base interactions energy: -334.315 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.444 local terms energy: -119.754112 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 4.827 (S_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: -484.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.254253 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.930 local terms energy: -134.803434 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 2.986 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -444.093326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.093326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226685 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -135.854 Base-Backbone interact. energy: -2.049 local terms energy: -114.262188 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 15.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -436.118664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.118664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.204991 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -126.630 Base-Backbone interact. energy: -0.154 local terms energy: -122.296733 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 21.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -353.410937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.536085 (E_RNA) where: Base-Base interactions energy: -262.133 where: short stacking energy: -94.320 Base-Backbone interact. energy: -0.685 local terms energy: -112.718314 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 22.125 (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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -536.423418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877931 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.963 local terms energy: -147.215018 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.540341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.540341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939565 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.859 local terms energy: -144.592790 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -526.302956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.722660 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.806 local terms energy: -142.661053 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -515.581512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.581512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967711 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.603 local terms energy: -127.282251 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -482.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793941 (E_RNA) where: Base-Base interactions energy: -341.628 where: short stacking energy: -133.126 Base-Backbone interact. energy: 0.085 local terms energy: -151.745804 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -503.132430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.132430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237550 (E_RNA) where: Base-Base interactions energy: -373.400 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.070 local terms energy: -130.768105 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.881 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -478.866938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174381 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -137.360 Base-Backbone interact. energy: -0.143 local terms energy: -126.330351 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -437.899484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.899484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.797456 (E_RNA) where: Base-Base interactions energy: -321.235 where: short stacking energy: -126.785 Base-Backbone interact. energy: -1.147 local terms energy: -145.414836 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 29.898 (S_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: 17 Temperature: 1.300000 Total energy: -447.737597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.596998 (E_RNA) where: Base-Base interactions energy: -333.098 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.182 local terms energy: -132.316639 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -375.526710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.526710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033094 (E_RNA) where: Base-Base interactions energy: -288.974 where: short stacking energy: -108.197 Base-Backbone interact. energy: -2.798 local terms energy: -95.410354 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -537.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560575 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -153.451 Base-Backbone interact. energy: 1.803 local terms energy: -153.814785 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. 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: -510.024688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.024688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577803 (E_RNA) where: Base-Base interactions energy: -368.234 where: short stacking energy: -138.704 Base-Backbone interact. energy: 0.567 local terms energy: -147.108030 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -534.833742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990099 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.788 local terms energy: -134.915476 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.156 (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: 18 Temperature: 1.050000 Total energy: -512.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572750 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.560 local terms energy: -135.061345 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -501.331340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995561 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.087 local terms energy: -132.010274 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -474.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912194 (E_RNA) where: Base-Base interactions energy: -347.102 where: short stacking energy: -130.898 Base-Backbone interact. energy: 0.009 local terms energy: -135.466692 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -461.340609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.340609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.564295 (E_RNA) where: Base-Base interactions energy: -341.695 where: short stacking energy: -131.248 Base-Backbone interact. energy: -1.048 local terms energy: -136.821144 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 18.224 (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: 18 Temperature: 1.250000 Total energy: -432.394162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.394162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143912 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.734 local terms energy: -120.405985 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -444.714631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.656007 (E_RNA) where: Base-Base interactions energy: -336.869 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.017 local terms energy: -120.769367 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.484860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.484860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.079691 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -118.649 Base-Backbone interact. energy: -1.298 local terms energy: -117.493292 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 14.595 (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: 19 Temperature: 0.900000 Total energy: -538.787938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.296719 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.458 local terms energy: -166.236608 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -576.290741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.290741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331224 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.928 local terms energy: -143.891972 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -505.408174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.408174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384071 (E_RNA) where: Base-Base interactions energy: -371.885 where: short stacking energy: -141.427 Base-Backbone interact. energy: -1.636 local terms energy: -140.862436 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 8.976 (S_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: -508.390401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.390401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.301417 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -135.636 Base-Backbone interact. energy: 1.231 local terms energy: -146.733734 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -511.696791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.696791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225007 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.747 local terms energy: -142.392224 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -476.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.704219 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.634 local terms energy: -135.507921 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -459.513309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.513309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.686652 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -139.939 Base-Backbone interact. energy: 0.218 local terms energy: -116.486247 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 18.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -459.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532581 (E_RNA) where: Base-Base interactions energy: -343.838 where: short stacking energy: -130.899 Base-Backbone interact. energy: 0.190 local terms energy: -131.885264 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 16.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -432.714027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.714027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.672152 (E_RNA) where: Base-Base interactions energy: -311.780 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.042 local terms energy: -122.850168 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -398.882640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803774 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -109.481 Base-Backbone interact. energy: 0.489 local terms energy: -111.968979 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -584.810980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219611 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.763 local terms energy: -152.373497 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -524.768516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.768516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.958738 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -146.422 Base-Backbone interact. energy: -1.317 local terms energy: -140.064197 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -515.423430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682378 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.196 local terms energy: -139.884057 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 7.259 (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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -510.090143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280397 (E_RNA) where: Base-Base interactions energy: -370.382 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.065 local terms energy: -144.833357 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 5.190 (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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -506.240098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487940 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.249 local terms energy: -136.200795 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -490.631733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.073085 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.383 local terms energy: -137.130397 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -457.741923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.741923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.444267 (E_RNA) where: Base-Base interactions energy: -342.155 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.009 local terms energy: -132.430020 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 16.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -449.009973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.009973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.004403 (E_RNA) where: Base-Base interactions energy: -348.707 where: short stacking energy: -129.224 Base-Backbone interact. energy: -1.192 local terms energy: -118.104464 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 18.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -420.693965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.693965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.734407 (E_RNA) where: Base-Base interactions energy: -314.982 where: short stacking energy: -128.218 Base-Backbone interact. energy: -0.011 local terms energy: -113.741849 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -407.510317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.510317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.228501 (E_RNA) where: Base-Base interactions energy: -304.751 where: short stacking energy: -113.999 Base-Backbone interact. energy: 0.391 local terms energy: -114.868290 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 11.718 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -584.415673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523499 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -166.102 Base-Backbone interact. energy: 3.423 local terms energy: -151.201695 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -512.325518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.325518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830582 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.909 local terms energy: -148.588032 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.248359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.248359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135162 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -144.108 Base-Backbone interact. energy: -1.732 local terms energy: -148.328349 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -507.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.061840 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -135.875 Base-Backbone interact. energy: 1.828 local terms energy: -127.552329 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -38.527 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -520.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165647 (E_RNA) where: Base-Base interactions energy: -386.645 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.544 local terms energy: -137.976700 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -487.881495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857568 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -136.403 Base-Backbone interact. energy: 1.415 local terms energy: -130.504873 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -465.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.188787 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.029 local terms energy: -120.526828 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 16.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -440.391385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759609 (E_RNA) where: Base-Base interactions energy: -327.924 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.039 local terms energy: -118.795996 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 6.368 (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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -452.332188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.332188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855242 (E_RNA) where: Base-Base interactions energy: -348.795 where: short stacking energy: -133.527 Base-Backbone interact. energy: -1.503 local terms energy: -120.557515 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 18.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -439.115340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.115340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.834987 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -130.610 Base-Backbone interact. energy: -1.145 local terms energy: -127.325147 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -593.836231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105190 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.805 local terms energy: -154.837867 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -45.742 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: 22 Temperature: 0.950000 Total energy: -513.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530986 (E_RNA) where: Base-Base interactions energy: -370.961 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.666 local terms energy: -146.904020 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -547.600333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191023 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.355 local terms energy: -148.544077 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -509.721203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769079 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -141.645 Base-Backbone interact. energy: -1.329 local terms energy: -142.538511 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 2.048 (S_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: 22 Temperature: 1.100000 Total energy: -514.916119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.916119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.070716 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.338 local terms energy: -138.795538 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.833852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777955 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -138.040 Base-Backbone interact. energy: 1.757 local terms energy: -123.934207 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -476.840240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.840240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.175008 (E_RNA) where: Base-Base interactions energy: -356.997 where: short stacking energy: -134.919 Base-Backbone interact. energy: -1.257 local terms energy: -135.921143 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 17.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -446.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.857217 (E_RNA) where: Base-Base interactions energy: -325.165 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.402 local terms energy: -128.290098 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -450.945313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.945313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135101 (E_RNA) where: Base-Base interactions energy: -343.706 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.678 local terms energy: -123.751254 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -424.050656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.050656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949523 (E_RNA) where: Base-Base interactions energy: -330.253 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.863 local terms energy: -101.833642 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -584.940995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223949 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.410 local terms energy: -151.047829 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -539.970863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.526431 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.943 local terms energy: -141.673646 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -521.256240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239167 (E_RNA) where: Base-Base interactions energy: -385.637 where: short stacking energy: -133.329 Base-Backbone interact. energy: -1.531 local terms energy: -135.071171 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -37.734 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -511.194327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353831 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -137.479 Base-Backbone interact. energy: -0.202 local terms energy: -136.305032 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.237053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068363 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -135.154 Base-Backbone interact. energy: 0.206 local terms energy: -138.342483 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. 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: -471.335071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.335071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955260 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.327 local terms energy: -131.719825 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -477.885350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.885350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301610 (E_RNA) where: Base-Base interactions energy: -354.650 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.217 local terms energy: -133.434612 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -426.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.131523 (E_RNA) where: Base-Base interactions energy: -317.184 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.439 local terms energy: -129.508458 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 20.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -436.595805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.153641 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.058 local terms energy: -111.130301 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. 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: -428.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.033738 (E_RNA) where: Base-Base interactions energy: -327.683 where: short stacking energy: -124.808 Base-Backbone interact. energy: 0.861 local terms energy: -111.211408 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 9.606 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966492 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -167.044 Base-Backbone interact. energy: 0.260 local terms energy: -155.767007 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -545.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637778 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -147.695 Base-Backbone interact. energy: 0.169 local terms energy: -142.248335 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -38.099 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -518.741468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.741468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.488699 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.317 local terms energy: -133.387109 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -494.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511319 (E_RNA) where: Base-Base interactions energy: -371.528 where: short stacking energy: -140.577 Base-Backbone interact. energy: 0.296 local terms energy: -129.279392 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. 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: -486.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.278278 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -138.121 Base-Backbone interact. energy: 5.954 local terms energy: -141.352678 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 16.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -481.922710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.922710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066528 (E_RNA) where: Base-Base interactions energy: -354.224 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.694 local terms energy: -131.148316 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -476.750260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834833 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.780 local terms energy: -129.667032 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -422.831117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.831117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.364923 (E_RNA) where: Base-Base interactions energy: -330.471 where: short stacking energy: -134.383 Base-Backbone interact. energy: 2.502 local terms energy: -119.395539 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 24.534 (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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -440.814704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.814704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.783365 (E_RNA) where: Base-Base interactions energy: -332.591 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.710 local terms energy: -116.482181 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -428.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.153534 (E_RNA) where: Base-Base interactions energy: -306.072 where: short stacking energy: -113.010 Base-Backbone interact. energy: -1.205 local terms energy: -128.875921 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -594.352910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.475353 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.306 local terms energy: -159.085540 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -542.604255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989667 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -148.942 Base-Backbone interact. energy: 0.042 local terms energy: -153.194709 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -537.630059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337744 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.673 local terms energy: -150.920667 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 6.708 (S_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: -499.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943799 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -148.359 Base-Backbone interact. energy: -0.420 local terms energy: -138.245371 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 14.048 (S_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: 25 Temperature: 1.100000 Total energy: -488.211006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.211006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818517 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -130.268 Base-Backbone interact. energy: -2.396 local terms energy: -137.952596 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -486.327748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.800713 (E_RNA) where: Base-Base interactions energy: -356.831 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.911 local terms energy: -133.059354 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -482.063017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016262 (E_RNA) where: Base-Base interactions energy: -351.397 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.825 local terms energy: -134.793819 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 4.953 (S_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: 25 Temperature: 1.250000 Total energy: -446.690754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.690754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.305728 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -125.520 Base-Backbone interact. energy: -0.027 local terms energy: -113.292807 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -423.571875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.571875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197766 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.272 local terms energy: -120.945216 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 23.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -431.664154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.664154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.139937 (E_RNA) where: Base-Base interactions energy: -322.940 where: short stacking energy: -122.664 Base-Backbone interact. energy: 0.028 local terms energy: -117.228023 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -581.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353414 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.436 local terms energy: -152.969462 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -44.909 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -545.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.035629 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.869 local terms energy: -142.876126 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -41.247 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: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -521.950462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911280 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -143.867 Base-Backbone interact. energy: -0.267 local terms energy: -151.917060 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 17.961 (S_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: 26 Temperature: 1.050000 Total energy: -521.586374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436104 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.640 local terms energy: -155.069356 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -508.280035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127171 (E_RNA) where: Base-Base interactions energy: -378.645 where: short stacking energy: -146.775 Base-Backbone interact. energy: -1.585 local terms energy: -130.896986 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -495.825188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.825188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.374997 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.856 local terms energy: -128.173611 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -452.813158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.813158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.554175 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.017 local terms energy: -124.528658 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -31.016 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -451.336482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.336482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.130871 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -129.551 Base-Backbone interact. energy: -0.994 local terms energy: -116.358983 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -430.943022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.943022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.126260 (E_RNA) where: Base-Base interactions energy: -332.038 where: short stacking energy: -123.344 Base-Backbone interact. energy: -1.356 local terms energy: -122.732313 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 25.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -430.530758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.585726 (E_RNA) where: Base-Base interactions energy: -325.735 where: short stacking energy: -119.222 Base-Backbone interact. energy: 0.269 local terms energy: -114.119277 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.931246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133046 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -168.151 Base-Backbone interact. energy: 0.567 local terms energy: -156.499491 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -549.750308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137318 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.190 local terms energy: -147.064720 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -510.055180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.055180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807265 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.219 local terms energy: -138.168949 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 15.752 (S_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: 27 Temperature: 1.050000 Total energy: -521.751559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.596591 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.854 local terms energy: -142.473256 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 3.845 (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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.343869 (E_RNA) where: Base-Base interactions energy: -379.235 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.253 local terms energy: -134.856090 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -461.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.744252 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -134.459 Base-Backbone interact. energy: 0.346 local terms energy: -131.007494 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -480.262130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.262130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.739873 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -127.966 Base-Backbone interact. energy: -2.166 local terms energy: -143.887574 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 7.478 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.926695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.926695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945365 (E_RNA) where: Base-Base interactions energy: -337.603 where: short stacking energy: -125.889 Base-Backbone interact. energy: -1.536 local terms energy: -117.806580 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 19.019 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -421.702768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.702768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.945180 (E_RNA) where: Base-Base interactions energy: -322.429 where: short stacking energy: -115.624 Base-Backbone interact. energy: 2.022 local terms energy: -111.538203 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 10.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -429.894837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.894837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.585314 (E_RNA) where: Base-Base interactions energy: -316.329 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.807 local terms energy: -125.448814 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -587.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743983 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -159.340 Base-Backbone interact. energy: -2.014 local terms energy: -156.766289 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -555.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640011 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.351 local terms energy: -155.579097 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -39.814 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -517.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239484 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -141.032 Base-Backbone interact. energy: -1.638 local terms energy: -144.106958 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.919011 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.154 local terms energy: -133.694972 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -515.985557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.985557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.531147 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.896 local terms energy: -137.401183 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -464.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014462 (E_RNA) where: Base-Base interactions energy: -344.398 where: short stacking energy: -125.541 Base-Backbone interact. energy: 0.317 local terms energy: -126.932709 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 6.907 (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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -465.623963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720883 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.864 local terms energy: -136.183747 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -432.661046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.661046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.500670 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -119.837 Base-Backbone interact. energy: -1.781 local terms energy: -119.588152 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 18.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -423.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.249996 (E_RNA) where: Base-Base interactions energy: -311.050 where: short stacking energy: -116.398 Base-Backbone interact. energy: -1.075 local terms energy: -120.124942 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -428.943599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.943599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224004 (E_RNA) where: Base-Base interactions energy: -317.403 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.143 local terms energy: -119.678109 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -587.017878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129470 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -162.991 Base-Backbone interact. energy: -1.155 local terms energy: -153.897734 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -44.956 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -523.303300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.303300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413106 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.261 local terms energy: -139.693915 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 3.110 (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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -537.954740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358108 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -153.227 Base-Backbone interact. energy: 1.961 local terms energy: -143.131584 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -525.175211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.175211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870341 (E_RNA) where: Base-Base interactions energy: -394.465 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.343 local terms energy: -135.062317 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -496.173261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.661064 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.225 local terms energy: -131.558624 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 15.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -512.403001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649315 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.529 local terms energy: -133.389326 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.209 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -458.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.917796 (E_RNA) where: Base-Base interactions energy: -353.027 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.036 local terms energy: -108.855136 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -437.910795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.910795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.571885 (E_RNA) where: Base-Base interactions energy: -313.200 where: short stacking energy: -117.622 Base-Backbone interact. energy: 1.583 local terms energy: -134.562554 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -446.142948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346308 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -132.499 Base-Backbone interact. energy: -1.872 local terms energy: -120.827329 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -430.352034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.352034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.937984 (E_RNA) where: Base-Base interactions energy: -322.561 where: short stacking energy: -124.666 Base-Backbone interact. energy: -1.442 local terms energy: -111.934944 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -587.893758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139162 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.588 local terms energy: -160.090053 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -531.571359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.454321 (E_RNA) where: Base-Base interactions energy: -388.178 where: short stacking energy: -142.721 Base-Backbone interact. energy: -1.351 local terms energy: -144.925403 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -537.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755321 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.158 local terms energy: -142.063078 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -37.015 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -529.147859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459046 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.401 local terms energy: -127.142501 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.422 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: 30 Temperature: 1.100000 Total energy: -499.055348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.055348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.510193 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -146.589 Base-Backbone interact. energy: -1.133 local terms energy: -136.599907 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -489.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915267 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -138.670 Base-Backbone interact. energy: -1.061 local terms energy: -120.838218 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 8.120 (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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -459.991203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.991203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615515 (E_RNA) where: Base-Base interactions energy: -339.387 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.049 local terms energy: -124.179360 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 3.624 (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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -439.631787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.631787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.391828 (E_RNA) where: Base-Base interactions energy: -324.310 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.928 local terms energy: -119.154112 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -415.396302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.396302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444558 (E_RNA) where: Base-Base interactions energy: -310.520 where: short stacking energy: -118.607 Base-Backbone interact. energy: -1.025 local terms energy: -127.899459 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 24.048 (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: 30 Temperature: 1.350000 Total energy: -415.070963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.070963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.047043 (E_RNA) where: Base-Base interactions energy: -312.514 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.183 local terms energy: -115.766020 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 12.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -583.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768205 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.539 local terms energy: -146.621902 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -45.277 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: 31 Temperature: 0.950000 Total energy: -539.947431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218305 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.298 local terms energy: -154.625376 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -526.130029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.130029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476689 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -147.749 Base-Backbone interact. energy: -1.023 local terms energy: -141.125913 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -534.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106819 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.489 local terms energy: -151.036040 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -502.815134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045986 (E_RNA) where: Base-Base interactions energy: -382.994 where: short stacking energy: -148.247 Base-Backbone interact. energy: 1.558 local terms energy: -136.610097 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 15.231 (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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -507.294999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.907961 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.895 local terms energy: -132.032895 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -461.566800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197866 (E_RNA) where: Base-Base interactions energy: -347.070 where: short stacking energy: -132.068 Base-Backbone interact. energy: 0.942 local terms energy: -119.070257 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -34.097 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: 31 Temperature: 1.250000 Total energy: -418.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.486040 (E_RNA) where: Base-Base interactions energy: -322.307 where: short stacking energy: -133.926 Base-Backbone interact. energy: -1.430 local terms energy: -117.748348 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 22.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -405.308273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.308273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.613246 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.705 local terms energy: -131.771146 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 21.305 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -410.750807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.750807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.395522 (E_RNA) where: Base-Base interactions energy: -304.982 where: short stacking energy: -123.137 Base-Backbone interact. energy: 0.259 local terms energy: -116.672676 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -29.897 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -589.022171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140173 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.668 local terms energy: -156.559085 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -537.030247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.030247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017890 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.119 local terms energy: -144.394455 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -36.580 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -536.418119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389263 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.501 local terms energy: -146.145874 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 3.971 (S_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: 32 Temperature: 1.050000 Total energy: -516.247999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.247999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.806897 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -137.667 Base-Backbone interact. energy: -1.364 local terms energy: -135.383093 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -37.546 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: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -506.138655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075490 (E_RNA) where: Base-Base interactions energy: -370.179 where: short stacking energy: -137.664 Base-Backbone interact. energy: -1.048 local terms energy: -138.847628 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -484.297390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.297390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816572 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -135.855 Base-Backbone interact. energy: 0.075 local terms energy: -133.069478 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 16.519 (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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -464.844415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.844415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.812879 (E_RNA) where: Base-Base interactions energy: -335.099 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.688 local terms energy: -132.026618 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 2.968 (S_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: 32 Temperature: 1.250000 Total energy: -427.514094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.514094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.676197 (E_RNA) where: Base-Base interactions energy: -313.774 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.720 local terms energy: -134.182280 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 21.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -429.478064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.478064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.438667 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -122.217 Base-Backbone interact. energy: 1.427 local terms energy: -112.807225 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -417.482438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.482438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.979718 (E_RNA) where: Base-Base interactions energy: -300.675 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.530 local terms energy: -130.818802 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 14.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -594.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767989 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.374 local terms energy: -157.040977 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -542.958506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.491183 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.276 local terms energy: -147.859056 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -536.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.477210 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.412 local terms energy: -133.730480 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -519.926125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.926125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815583 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.646 local terms energy: -144.135802 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -499.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.105285 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -134.286 Base-Backbone interact. energy: 2.142 local terms energy: -135.445925 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -485.042687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838530 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -134.176 Base-Backbone interact. energy: 1.038 local terms energy: -145.924909 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 15.796 (S_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: 33 Temperature: 1.200000 Total energy: -437.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.196461 (E_RNA) where: Base-Base interactions energy: -316.073 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.064 local terms energy: -125.059838 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -448.790546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.599656 (E_RNA) where: Base-Base interactions energy: -340.361 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.729 local terms energy: -110.510014 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -419.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.936108 (E_RNA) where: Base-Base interactions energy: -337.315 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.127 local terms energy: -105.494631 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 23.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -440.828116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.261883 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -130.905 Base-Backbone interact. energy: -1.110 local terms energy: -122.218606 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573231 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.951 local terms energy: -161.097767 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -545.376706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993150 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.451 local terms energy: -143.921225 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -523.087455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434610 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.649 local terms energy: -144.786069 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.215 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -537.627464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.627464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265028 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.031 local terms energy: -139.625140 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -489.519140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.722416 (E_RNA) where: Base-Base interactions energy: -353.518 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.693 local terms energy: -152.511403 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 17.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -493.597285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.597285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.490411 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -141.099 Base-Backbone interact. energy: -1.573 local terms energy: -129.052721 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 8.893 (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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -471.351014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.351014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.317346 (E_RNA) where: Base-Base interactions energy: -344.119 where: short stacking energy: -129.824 Base-Backbone interact. energy: -1.301 local terms energy: -134.897974 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.374404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.374404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.326395 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -123.152 Base-Backbone interact. energy: 4.257 local terms energy: -129.484629 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -445.751630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.751630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.679515 (E_RNA) where: Base-Base interactions energy: -337.541 where: short stacking energy: -131.491 Base-Backbone interact. energy: 0.741 local terms energy: -119.676819 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -411.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.442864 (E_RNA) where: Base-Base interactions energy: -317.584 where: short stacking energy: -123.031 Base-Backbone interact. energy: 1.628 local terms energy: -115.487400 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 19.864 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -595.700539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030113 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.548 local terms energy: -158.929462 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -567.557679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.557679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893022 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.480 local terms energy: -151.279009 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -535.597541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656387 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.771 local terms energy: -145.138167 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -533.935755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189314 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.723 local terms energy: -145.806314 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -39.217 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -484.756148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414894 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -136.801 Base-Backbone interact. energy: 0.713 local terms energy: -132.830668 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 17.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -498.987512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.987512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939429 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.198 local terms energy: -135.636111 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 6.952 (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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -468.501316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.893291 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.001 local terms energy: -141.625412 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 5.392 (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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -454.791666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.791666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.162084 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -126.878 Base-Backbone interact. energy: -0.255 local terms energy: -119.209252 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 3.370 (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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -443.990579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.990579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195201 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -128.938 Base-Backbone interact. energy: 5.820 local terms energy: -116.602314 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -404.109073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.109073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.556544 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.677 local terms energy: -128.638353 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 23.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -591.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205293 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.700 local terms energy: -157.387943 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.233 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -575.463254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714899 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.498 local terms energy: -151.541257 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -547.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197852 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.388 local terms energy: -153.496627 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 1.136 (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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -507.307527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.307527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.898812 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -143.662 Base-Backbone interact. energy: -1.816 local terms energy: -139.117125 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. 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: -489.786082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.786082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519589 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.086 local terms energy: -147.240477 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -492.363513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.363513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549068 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.878 local terms energy: -128.886730 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 6.186 (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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -475.419108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949451 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -136.140 Base-Backbone interact. energy: 1.329 local terms energy: -133.673004 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -476.569199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.551643 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -126.797 Base-Backbone interact. energy: -0.126 local terms energy: -132.189642 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -454.394546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375912 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.347 local terms energy: -124.484537 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.848 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: 36 Temperature: 1.350000 Total energy: -378.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.447924 (E_RNA) where: Base-Base interactions energy: -290.050 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.235 local terms energy: -117.162257 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 28.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.965722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126857 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.619 local terms energy: -164.149001 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -44.710 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -576.562957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247548 (E_RNA) where: Base-Base interactions energy: -425.339 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.265 local terms energy: -151.642928 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.891 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -544.655856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.394583 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.268 local terms energy: -142.798196 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -511.185844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.650031 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -140.570 Base-Backbone interact. energy: -0.905 local terms energy: -135.818313 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -480.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.403488 (E_RNA) where: Base-Base interactions energy: -362.383 where: short stacking energy: -140.938 Base-Backbone interact. energy: 1.249 local terms energy: -135.269001 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -496.388235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322403 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -137.985 Base-Backbone interact. energy: -1.890 local terms energy: -137.922766 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -492.756040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.908082 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.143 local terms energy: -140.904592 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -455.805129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.805129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.602488 (E_RNA) where: Base-Base interactions energy: -349.557 where: short stacking energy: -130.187 Base-Backbone interact. energy: 7.460 local terms energy: -115.505932 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.532 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -492.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.773843 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.050 local terms energy: -129.945745 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -388.945420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.945420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.101032 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.483 local terms energy: -115.129063 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 20.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.356536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455777 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.361 local terms energy: -157.774515 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600947 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -165.388 Base-Backbone interact. energy: -1.027 local terms energy: -153.389033 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -524.572411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726581 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.652 local terms energy: -141.709791 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.792590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.792590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430793 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -151.362 Base-Backbone interact. energy: 0.282 local terms energy: -136.380708 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -490.238129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156428 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -134.802 Base-Backbone interact. energy: -1.507 local terms energy: -145.588522 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -475.099904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.099904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130944 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -135.342 Base-Backbone interact. energy: 1.021 local terms energy: -137.035964 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -466.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.916093 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -125.863 Base-Backbone interact. energy: 0.474 local terms energy: -122.276456 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -485.640241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.640241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156207 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -138.403 Base-Backbone interact. energy: 0.502 local terms energy: -135.170627 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -546.445152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844084 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -148.942 Base-Backbone interact. energy: 0.376 local terms energy: -148.189971 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -392.476234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.476234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316018 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.476 local terms energy: -109.296321 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 14.840 (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: 39 Temperature: 0.900000 Total energy: -587.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329837 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.257 local terms energy: -152.539439 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.859 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -576.183075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.658205 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.457 local terms energy: -157.645980 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -525.522291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.182550 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.777 local terms energy: -131.914437 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -43.334 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -542.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457114 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -155.933 Base-Backbone interact. energy: -1.170 local terms energy: -131.151969 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -488.391647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.391647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281670 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.108 local terms energy: -137.622862 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -473.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.253359 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.519 local terms energy: -120.769069 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -33.695 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -475.616795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657265 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -142.760 Base-Backbone interact. energy: 0.388 local terms energy: -130.367798 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 16.040 (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: 39 Temperature: 1.250000 Total energy: -561.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660985 (E_RNA) where: Base-Base interactions energy: -412.503 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.005 local terms energy: -149.153315 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.201 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: 39 Temperature: 1.300000 Total energy: -451.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.568640 (E_RNA) where: Base-Base interactions energy: -341.395 where: short stacking energy: -131.517 Base-Backbone interact. energy: 3.525 local terms energy: -122.698477 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -399.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.088160 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.546 local terms energy: -113.221180 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 18.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -592.764061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939777 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -162.668 Base-Backbone interact. energy: -1.748 local terms energy: -156.785410 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.196 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -582.371987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755009 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.866 local terms energy: -158.076568 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -46.504 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: 40 Temperature: 1.000000 Total energy: -553.468418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933364 (E_RNA) where: Base-Base interactions energy: -414.703 where: short stacking energy: -156.822 Base-Backbone interact. energy: 1.174 local terms energy: -140.403887 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -40.213 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.673835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.673835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009608 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.647 local terms energy: -144.870402 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -504.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.515614 (E_RNA) where: Base-Base interactions energy: -355.540 where: short stacking energy: -133.155 Base-Backbone interact. energy: -1.281 local terms energy: -152.694848 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -467.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.472842 (E_RNA) where: Base-Base interactions energy: -345.080 where: short stacking energy: -133.341 Base-Backbone interact. energy: 5.523 local terms energy: -134.915985 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -566.883374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287573 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.004 local terms energy: -138.659208 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -458.826711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.826711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.686038 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.443 local terms energy: -141.442954 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -436.382517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.382517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762509 (E_RNA) where: Base-Base interactions energy: -326.985 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.792 local terms energy: -115.985499 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -379.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.362015 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.641 local terms energy: -127.048468 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 23.320 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -590.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623879 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.275 local terms energy: -158.751711 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -47.255 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: 41 Temperature: 0.950000 Total energy: -551.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380413 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.179 local terms energy: -149.585434 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -585.552017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808137 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.219 local terms energy: -155.335252 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -514.318615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.318615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601045 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.526 local terms energy: -126.138152 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -503.973622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878733 (E_RNA) where: Base-Base interactions energy: -368.922 where: short stacking energy: -138.881 Base-Backbone interact. energy: -1.440 local terms energy: -138.517351 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -38.084 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -566.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421188 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -164.689 Base-Backbone interact. energy: 2.067 local terms energy: -135.398285 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -469.310010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.310010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995082 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -130.437 Base-Backbone interact. energy: 5.964 local terms energy: -122.830439 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 6.685 (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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -468.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.290241 (E_RNA) where: Base-Base interactions energy: -350.711 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.185 local terms energy: -133.764308 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 16.211 (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: 41 Temperature: 1.300000 Total energy: -418.866418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.866418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.434008 (E_RNA) where: Base-Base interactions energy: -318.331 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.521 local terms energy: -109.172333 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -359.022115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.022115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.020058 (E_RNA) where: Base-Base interactions energy: -280.690 where: short stacking energy: -109.806 Base-Backbone interact. energy: 7.137 local terms energy: -110.466363 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 24.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.270448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645134 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.681 Base-Backbone interact. energy: -1.118 local terms energy: -158.108233 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -46.924 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -562.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092117 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -155.307 Base-Backbone interact. energy: 0.642 local terms energy: -150.225414 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.071 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: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -575.984257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221251 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.782 local terms energy: -155.354932 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -512.306677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.306677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.247534 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.834 local terms energy: -129.383006 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -581.038223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237707 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.042 local terms energy: -149.055320 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.918 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: 42 Temperature: 1.150000 Total energy: -497.064507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.064507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055908 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -135.790 Base-Backbone interact. energy: 0.841 local terms energy: -130.913714 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -472.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.328620 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.623 local terms energy: -117.827180 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -463.843083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.843083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828386 (E_RNA) where: Base-Base interactions energy: -352.860 where: short stacking energy: -131.119 Base-Backbone interact. energy: 1.557 local terms energy: -116.524629 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -436.431118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398415 (E_RNA) where: Base-Base interactions energy: -328.263 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.225 local terms energy: -116.307478 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -394.292709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.292709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.137227 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -118.685 Base-Backbone interact. energy: 1.060 local terms energy: -127.389562 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -593.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138842 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.982 local terms energy: -159.368119 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -46.726 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: 43 Temperature: 0.950000 Total energy: -586.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012283 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.796 local terms energy: -161.135403 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -566.648026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021960 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -156.730 Base-Backbone interact. energy: 0.506 local terms energy: -144.424870 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -585.935065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.401677 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.001 local terms energy: -159.888884 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -515.294124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818443 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.729 local terms energy: -131.785976 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.319 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -515.457346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.457346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914073 (E_RNA) where: Base-Base interactions energy: -382.348 where: short stacking energy: -144.876 Base-Backbone interact. energy: 0.678 local terms energy: -135.244028 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -457.040685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625771 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.242 local terms energy: -124.189834 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -449.531557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.119056 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -131.557 Base-Backbone interact. energy: 0.593 local terms energy: -121.823788 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -426.367503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.367503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.103648 (E_RNA) where: Base-Base interactions energy: -311.224 where: short stacking energy: -118.170 Base-Backbone interact. energy: -1.421 local terms energy: -126.459256 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -395.649456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.649456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.659982 (E_RNA) where: Base-Base interactions energy: -297.840 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.803 local terms energy: -118.017037 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 21.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -600.023842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307793 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.350 local terms energy: -160.228243 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -579.753076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956095 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.382 local terms energy: -157.414588 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -597.654191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197293 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.446 local terms energy: -166.320557 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -546.115319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.115319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.651018 (E_RNA) where: Base-Base interactions energy: -409.665 where: short stacking energy: -151.169 Base-Backbone interact. energy: 0.428 local terms energy: -137.414036 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.377264 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.261 local terms energy: -144.307696 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -503.929320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.929320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993215 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.377 local terms energy: -132.306533 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 3.064 (S_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: 44 Temperature: 1.200000 Total energy: -467.586848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.586848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.107891 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -126.426 Base-Backbone interact. energy: 1.884 local terms energy: -132.824277 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 12.521 (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: -447.682067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.682067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807882 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.825 local terms energy: -114.368575 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -439.497132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.351266 (E_RNA) where: Base-Base interactions energy: -333.988 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.988 local terms energy: -109.375690 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -27.850 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -377.893278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.893278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.788703 (E_RNA) where: Base-Base interactions energy: -283.215 where: short stacking energy: -108.227 Base-Backbone interact. energy: -0.109 local terms energy: -116.465500 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 21.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -592.031830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160505 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.502 local terms energy: -165.392867 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -590.888628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124864 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.002 local terms energy: -151.925119 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -47.645 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -581.331752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818372 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.276 local terms energy: -145.961149 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.433 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -547.570175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828352 (E_RNA) where: Base-Base interactions energy: -398.777 where: short stacking energy: -146.388 Base-Backbone interact. energy: 1.800 local terms energy: -150.851108 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.333 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: 45 Temperature: 1.100000 Total energy: -506.393076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.393076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294398 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -139.418 Base-Backbone interact. energy: 0.914 local terms energy: -136.313673 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974818 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.413 local terms energy: -129.114138 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -466.712758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374962 (E_RNA) where: Base-Base interactions energy: -344.925 where: short stacking energy: -130.657 Base-Backbone interact. energy: -1.589 local terms energy: -134.860275 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -427.395770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977722 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.590 local terms energy: -110.514290 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -424.920693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.920693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.526249 (E_RNA) where: Base-Base interactions energy: -321.795 where: short stacking energy: -121.278 Base-Backbone interact. energy: 3.203 local terms energy: -112.933998 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -360.198634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.198634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.815307 (E_RNA) where: Base-Base interactions energy: -262.915 where: short stacking energy: -103.342 Base-Backbone interact. energy: -0.312 local terms energy: -110.588558 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 13.617 (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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -605.345398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.345398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491615 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.000 local terms energy: -163.108742 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.967 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: 46 Temperature: 0.950000 Total energy: -589.902264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155227 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.371 local terms energy: -161.588391 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -580.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700258 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.124 local terms energy: -152.251898 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -43.999 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -542.654356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211052 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -151.822 Base-Backbone interact. energy: 0.036 local terms energy: -137.138453 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.000437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924664 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.802 local terms energy: -142.535901 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -513.695555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605770 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.230 local terms energy: -141.370179 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -479.965731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.965731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162738 (E_RNA) where: Base-Base interactions energy: -372.086 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.061 local terms energy: -122.015556 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 14.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -453.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.270319 (E_RNA) where: Base-Base interactions energy: -334.509 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.625 local terms energy: -123.965688 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -417.329592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.329592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965848 (E_RNA) where: Base-Base interactions energy: -306.231 where: short stacking energy: -113.245 Base-Backbone interact. energy: 0.276 local terms energy: -115.010308 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -383.821999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.533392 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.627 local terms energy: -119.966468 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 25.711 (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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -606.046765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.060829 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.001 local terms energy: -164.189768 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -579.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.981873 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.484 local terms energy: -151.398500 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -583.601487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763654 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.186 local terms energy: -155.776773 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -533.294621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.088508 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -150.845 Base-Backbone interact. energy: 2.080 local terms energy: -140.325364 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -513.567510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377820 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.985 local terms energy: -144.644085 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -38.914 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -505.683737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413248 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.458 local terms energy: -139.084923 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -465.949073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.949073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.310354 (E_RNA) where: Base-Base interactions energy: -346.554 where: short stacking energy: -131.138 Base-Backbone interact. energy: 0.083 local terms energy: -132.839839 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -425.670646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.670646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.305103 (E_RNA) where: Base-Base interactions energy: -319.277 where: short stacking energy: -128.739 Base-Backbone interact. energy: 0.010 local terms energy: -115.038281 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 8.634 (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: 47 Temperature: 1.300000 Total energy: -454.297348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.297348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.949620 (E_RNA) where: Base-Base interactions energy: -327.327 where: short stacking energy: -128.199 Base-Backbone interact. energy: 0.226 local terms energy: -133.848045 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -379.344134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.619497 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -105.410 Base-Backbone interact. energy: 0.809 local terms energy: -119.933770 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 19.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.046429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.046429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.455324 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.043 local terms energy: -163.134051 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -572.573469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915920 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.145 local terms energy: -148.560278 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -576.931004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052450 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.460 local terms energy: -152.930744 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -557.472974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782763 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -151.348 Base-Backbone interact. energy: -1.053 local terms energy: -143.131696 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -515.775888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919465 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.428 local terms energy: -143.227879 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.926983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.926983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.451009 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -141.586 Base-Backbone interact. energy: 1.918 local terms energy: -140.394692 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -436.553603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.553603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436971 (E_RNA) where: Base-Base interactions energy: -309.476 where: short stacking energy: -120.446 Base-Backbone interact. energy: 1.217 local terms energy: -135.178047 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -455.642019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.642019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812169 (E_RNA) where: Base-Base interactions energy: -345.782 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.499 local terms energy: -124.531195 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 15.170 (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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -391.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.940270 (E_RNA) where: Base-Base interactions energy: -293.607 where: short stacking energy: -116.302 Base-Backbone interact. energy: -1.449 local terms energy: -114.883876 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 18.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -456.600389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.897376 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -124.356 Base-Backbone interact. energy: 7.035 local terms energy: -135.285438 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.815035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169444 (E_RNA) where: Base-Base interactions energy: -438.531 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.043 local terms energy: -160.596040 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -586.607884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708299 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.273 local terms energy: -147.809191 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -565.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265462 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.086 local terms energy: -157.607225 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -523.541560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959329 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.180 local terms energy: -139.591938 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -532.161586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177675 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -146.473 Base-Backbone interact. energy: 3.920 local terms energy: -145.099998 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -502.102492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.102492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.996719 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.626 local terms energy: -125.439500 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -445.628936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.628936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135224 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.256 local terms energy: -124.857102 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 6.506 (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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -471.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763571 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -139.686 Base-Backbone interact. energy: -1.830 local terms energy: -122.890435 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 18.110 (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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -398.200951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.200951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.882913 (E_RNA) where: Base-Base interactions energy: -298.350 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.857 local terms energy: -120.675883 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 21.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -433.275560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.275560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359656 (E_RNA) where: Base-Base interactions energy: -318.868 where: short stacking energy: -124.323 Base-Backbone interact. energy: 1.091 local terms energy: -119.582733 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -29.968 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -591.454464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479165 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.758 local terms energy: -150.765333 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -588.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941377 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.001 local terms energy: -156.266442 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -571.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292245 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.978 local terms energy: -162.255040 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -46.151 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -522.055463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.982590 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.530 local terms energy: -147.826215 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -525.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536376 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.801 local terms energy: -135.138710 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -533.540415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.540415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112444 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -145.751 Base-Backbone interact. energy: 1.270 local terms energy: -139.074435 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.313 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -480.481570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.481570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771992 (E_RNA) where: Base-Base interactions energy: -352.021 where: short stacking energy: -134.638 Base-Backbone interact. energy: 0.313 local terms energy: -141.064009 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 12.290 (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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -417.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.390806 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.619 local terms energy: -119.807565 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -445.567403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.255573 (E_RNA) where: Base-Base interactions energy: -316.110 where: short stacking energy: -127.062 Base-Backbone interact. energy: -0.029 local terms energy: -138.116923 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 8.688 (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: 50 Temperature: 1.350000 Total energy: -396.695294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.695294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.151574 (E_RNA) where: Base-Base interactions energy: -289.640 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.508 local terms energy: -124.002995 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 17.456 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -597.203902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.203902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547843 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.240 local terms energy: -164.067120 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.344 (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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -580.694150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086135 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.626 local terms energy: -151.576800 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -591.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888509 (E_RNA) where: Base-Base interactions energy: -434.473 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.001 local terms energy: -157.414836 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.699 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -532.772223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.772223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774678 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -149.342 Base-Backbone interact. energy: -0.494 local terms energy: -138.862914 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -41.655 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -523.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527300 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.650 local terms energy: -138.411215 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -529.128090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.648706 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.331 local terms energy: -132.032267 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -474.611115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.611115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.646080 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.664 local terms energy: -138.962994 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 13.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -449.303395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.303395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.032814 (E_RNA) where: Base-Base interactions energy: -337.602 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.203 local terms energy: -119.227573 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 7.729 (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: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -411.380319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.380319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901979 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.715 local terms energy: -109.196874 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -382.038516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.038516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912876 (E_RNA) where: Base-Base interactions energy: -282.314 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.538 local terms energy: -120.060906 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 20.874 (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: 52 Temperature: 0.900000 Total energy: -583.314664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055237 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.301 local terms energy: -149.558319 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -44.397 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.670975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092003 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -160.167 Base-Backbone interact. energy: -0.810 local terms energy: -162.829255 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -589.317157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628544 (E_RNA) where: Base-Base interactions energy: -430.020 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.008 local terms energy: -159.600650 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.977 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -539.256823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.256823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227334 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.622 local terms energy: -138.917894 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -529.926884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732830 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -143.780 Base-Backbone interact. energy: 3.200 local terms energy: -147.441586 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -39.926 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -524.083798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949175 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -147.171 Base-Backbone interact. energy: -1.357 local terms energy: -142.475237 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -488.539946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195560 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -143.022 Base-Backbone interact. energy: 2.064 local terms energy: -143.017796 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -436.370392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.031105 (E_RNA) where: Base-Base interactions energy: -312.817 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.071 local terms energy: -132.142540 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -425.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.537926 (E_RNA) where: Base-Base interactions energy: -326.048 where: short stacking energy: -119.172 Base-Backbone interact. energy: 1.160 local terms energy: -109.650012 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -346.187706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.187706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.027785 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.728 local terms energy: -109.802023 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 22.840 (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: 53 Temperature: 0.900000 Total energy: -585.161388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495307 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.381 local terms energy: -157.257334 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.390547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390547 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.007 local terms energy: -155.480236 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -582.017295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217624 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.733 local terms energy: -160.454834 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -537.996939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960799 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.375 local terms energy: -136.259686 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067474 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.510 local terms energy: -148.342121 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -43.585 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -525.450655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.450655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249856 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.226 local terms energy: -132.358157 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -487.106286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.106286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.569606 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.995 local terms energy: -128.619098 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 14.463 (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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -423.506507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.506507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.553155 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -109.072 Base-Backbone interact. energy: 5.123 local terms energy: -118.384239 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -434.182643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.182643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.565297 (E_RNA) where: Base-Base interactions energy: -326.287 where: short stacking energy: -125.439 Base-Backbone interact. energy: 1.139 local terms energy: -118.416740 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -357.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014417 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.876 local terms energy: -107.482890 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.511801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.624853 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.001 local terms energy: -168.086855 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -579.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206928 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -163.882 Base-Backbone interact. energy: -1.376 local terms energy: -153.569978 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -582.549454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714432 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.452 local terms energy: -156.976112 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.165 (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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -543.219317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396749 (E_RNA) where: Base-Base interactions energy: -399.056 where: short stacking energy: -144.878 Base-Backbone interact. energy: 0.078 local terms energy: -144.418403 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -538.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169598 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.503 local terms energy: -138.761769 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -42.997 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -511.653535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.653535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772674 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.494 local terms energy: -126.015078 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -485.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.431180 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -139.397 Base-Backbone interact. energy: 0.632 local terms energy: -139.312003 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 13.994 (S_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: 54 Temperature: 1.250000 Total energy: -429.112261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.273537 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -133.470 Base-Backbone interact. energy: 3.132 local terms energy: -113.411288 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -449.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.973357 (E_RNA) where: Base-Base interactions energy: -327.746 where: short stacking energy: -120.179 Base-Backbone interact. energy: 0.250 local terms energy: -125.477323 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -356.026097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.026097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466617 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.641 local terms energy: -121.829298 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 23.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -613.562900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.570092 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.001 local terms energy: -168.818715 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.118 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -578.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383508 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.454 local terms energy: -155.359851 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -583.733589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946420 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.316 local terms energy: -154.790523 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -44.946 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: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.412137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.412137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267461 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -150.407 Base-Backbone interact. energy: 0.001 local terms energy: -147.438227 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -38.809 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -545.394845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.899133 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.486 local terms energy: -142.900321 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.440300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730679 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -149.664 Base-Backbone interact. energy: 1.891 local terms energy: -143.552648 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.064204 (E_RNA) where: Base-Base interactions energy: -355.947 where: short stacking energy: -134.249 Base-Backbone interact. energy: -1.268 local terms energy: -138.849235 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 14.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -422.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.238832 (E_RNA) where: Base-Base interactions energy: -312.607 where: short stacking energy: -110.450 Base-Backbone interact. energy: 0.158 local terms energy: -117.790328 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -417.058674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.058674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240326 (E_RNA) where: Base-Base interactions energy: -300.449 where: short stacking energy: -101.028 Base-Backbone interact. energy: -1.824 local terms energy: -120.967452 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -361.530180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.530180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486955 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.162 local terms energy: -93.185596 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 17.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.363383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494184 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.002 local terms energy: -166.984465 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -52.067 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -587.767420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890743 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.050 local terms energy: -156.031842 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -578.593495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007676 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.370 local terms energy: -153.975129 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -542.167159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011316 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -154.679 Base-Backbone interact. energy: 6.030 local terms energy: -143.125514 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -544.551390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.551390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569401 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -153.887 Base-Backbone interact. energy: 0.218 local terms energy: -138.036995 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -523.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318506 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -145.712 Base-Backbone interact. energy: 1.856 local terms energy: -142.480548 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 6.936 (S_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: 56 Temperature: 1.200000 Total energy: -483.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.987294 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.855 local terms energy: -125.212690 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 14.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -427.134002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.291208 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -122.113 Base-Backbone interact. energy: 2.248 local terms energy: -133.425220 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 4.157 (S_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: 56 Temperature: 1.300000 Total energy: -401.656139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.656139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729776 (E_RNA) where: Base-Base interactions energy: -301.040 where: short stacking energy: -124.067 Base-Backbone interact. energy: 0.779 local terms energy: -116.468772 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -371.465347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.465347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.066488 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.277 local terms energy: -121.559727 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 25.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -603.154242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275735 (E_RNA) where: Base-Base interactions energy: -443.624 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.009 local terms energy: -159.642594 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -49.877 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: 57 Temperature: 0.950000 Total energy: -579.502285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.502285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955526 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.332 local terms energy: -147.987187 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -45.640 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -580.236739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.372868 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.219 local terms energy: -154.387894 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -546.652937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981842 (E_RNA) where: Base-Base interactions energy: -398.380 where: short stacking energy: -147.221 Base-Backbone interact. energy: -1.101 local terms energy: -148.500465 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -39.984 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -549.337562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787908 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.430 local terms energy: -141.655355 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -521.868072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.868072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.273452 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.403 local terms energy: -131.251676 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -473.567267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.787870 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -135.007 Base-Backbone interact. energy: -1.746 local terms energy: -129.556122 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 13.221 (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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -425.196386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.238608 (E_RNA) where: Base-Base interactions energy: -323.908 where: short stacking energy: -114.424 Base-Backbone interact. energy: 4.248 local terms energy: -115.578418 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 10.042 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -414.480827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.480827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.137895 (E_RNA) where: Base-Base interactions energy: -307.045 where: short stacking energy: -113.247 Base-Backbone interact. energy: 0.071 local terms energy: -115.164657 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -394.367529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.725585 (E_RNA) where: Base-Base interactions energy: -304.449 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.435 local terms energy: -111.842424 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 22.358 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -590.560632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742255 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.485 local terms energy: -162.430908 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -605.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783761 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.002 local terms energy: -165.220955 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -586.726947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982817 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.223 local terms energy: -151.822052 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -530.582875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.582875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082299 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.098 local terms energy: -140.401323 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -40.277 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -560.836014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077327 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.010 local terms energy: -141.484720 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.789 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -520.740365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020858 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -139.215 Base-Backbone interact. energy: 1.751 local terms energy: -135.773479 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -472.856033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.856033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.183334 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -138.476 Base-Backbone interact. energy: 0.025 local terms energy: -133.119014 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -427.292087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.292087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543854 (E_RNA) where: Base-Base interactions energy: -313.335 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.608 local terms energy: -120.601142 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -402.503462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.503462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.467536 (E_RNA) where: Base-Base interactions energy: -302.785 where: short stacking energy: -118.049 Base-Backbone interact. energy: 1.533 local terms energy: -124.215727 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 22.964 (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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -402.078383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.078383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.138663 (E_RNA) where: Base-Base interactions energy: -309.963 where: short stacking energy: -113.070 Base-Backbone interact. energy: -0.723 local terms energy: -103.452906 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -587.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786091 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.388 local terms energy: -160.286363 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -599.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714803 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -173.911 Base-Backbone interact. energy: 0.032 local terms energy: -162.218992 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.764 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: 59 Temperature: 1.000000 Total energy: -575.979505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.979505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233679 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.150 local terms energy: -145.141758 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -565.653684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.653684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870719 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.330 local terms energy: -146.620735 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -44.867 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -540.126072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510129 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -142.907 Base-Backbone interact. energy: 1.607 local terms energy: -146.461281 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -531.599827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130757 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -153.789 Base-Backbone interact. energy: 0.602 local terms energy: -135.188887 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -481.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.805070 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.336 local terms energy: -144.198740 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 14.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -394.965746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.965746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323336 (E_RNA) where: Base-Base interactions energy: -291.543 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.491 local terms energy: -118.289518 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -386.728366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.728366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.723982 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.330 local terms energy: -115.931996 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -401.824454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.824454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.367631 (E_RNA) where: Base-Base interactions energy: -291.242 where: short stacking energy: -118.270 Base-Backbone interact. energy: 0.878 local terms energy: -120.002936 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 8.543 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.720806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.758572 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.000 local terms energy: -167.359342 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -585.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658799 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.005 local terms energy: -144.053929 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.494 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.998601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064348 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.013 local terms energy: -150.605666 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -569.901344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.901344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086208 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.462 local terms energy: -152.607702 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.309808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.309808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515063 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -145.949 Base-Backbone interact. energy: 2.091 local terms energy: -139.653862 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.799 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -552.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453936 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.739 local terms energy: -139.676723 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -480.715342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.715342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850599 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.984 local terms energy: -128.335032 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 16.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -418.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.707634 (E_RNA) where: Base-Base interactions energy: -301.197 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.538 local terms energy: -134.971823 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 18.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -382.224819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.224819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.441674 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.547 local terms energy: -108.074218 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 13.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -409.978229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.978229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.701458 (E_RNA) where: Base-Base interactions energy: -297.823 where: short stacking energy: -112.249 Base-Backbone interact. energy: 3.346 local terms energy: -121.224596 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.417 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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.540910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781855 (E_RNA) where: Base-Base interactions energy: -447.992 where: short stacking energy: -171.185 Base-Backbone interact. energy: -0.002 local terms energy: -160.787881 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -601.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378753 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.058 local terms energy: -166.725802 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -582.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017384 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.025 local terms energy: -150.879769 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.132 (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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -577.070909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234224 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.510 local terms energy: -147.622784 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.362310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.266485 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -150.306 Base-Backbone interact. energy: 8.764 local terms energy: -143.819386 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -537.821680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406663 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.457 local terms energy: -137.976880 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -474.643030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803083 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -136.354 Base-Backbone interact. energy: 2.057 local terms energy: -134.609135 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 16.160 (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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -396.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.444719 (E_RNA) where: Base-Base interactions energy: -296.427 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.216 local terms energy: -118.801893 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 19.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -395.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.034739 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -110.743 Base-Backbone interact. energy: -1.158 local terms energy: -106.324128 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 6.402 (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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -403.991260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.991260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043319 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -105.371 Base-Backbone interact. energy: 0.020 local terms energy: -123.971229 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 12.052 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -597.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415271 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.003 local terms energy: -154.103988 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -597.687422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.687422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226478 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.002 local terms energy: -165.089228 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.939 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -575.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329926 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.587 local terms energy: -153.138843 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -576.111276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193399 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.737 local terms energy: -146.128751 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134411 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -149.916 Base-Backbone interact. energy: -1.244 local terms energy: -141.389516 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 3.241 (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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -522.784117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964475 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -144.233 Base-Backbone interact. energy: 1.784 local terms energy: -140.840195 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -38.890 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -476.920665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.920665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752402 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.518 local terms energy: -148.767696 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 16.832 (S_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: -402.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322447 (E_RNA) where: Base-Base interactions energy: -293.552 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.598 local terms energy: -118.172772 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -433.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555318 (E_RNA) where: Base-Base interactions energy: -320.979 where: short stacking energy: -117.165 Base-Backbone interact. energy: 0.694 local terms energy: -119.270335 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -364.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.775776 (E_RNA) where: Base-Base interactions energy: -274.130 where: short stacking energy: -110.198 Base-Backbone interact. energy: 2.460 local terms energy: -97.106067 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.744844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067806 (E_RNA) where: Base-Base interactions energy: -448.820 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.005 local terms energy: -158.243311 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -604.213448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430754 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.243 local terms energy: -162.275540 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -52.081 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -569.100696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267282 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.267 local terms energy: -154.285080 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -570.515682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564728 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.136 local terms energy: -149.732799 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -563.200713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885491 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.934 local terms energy: -143.534545 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -534.949309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.088533 (E_RNA) where: Base-Base interactions energy: -396.116 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.608 local terms energy: -138.364796 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -36.679 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -490.710573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903117 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -143.758 Base-Backbone interact. energy: 1.049 local terms energy: -139.879451 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 15.193 (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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -403.327877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.327877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.535810 (E_RNA) where: Base-Base interactions energy: -287.938 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.356 local terms energy: -124.241801 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -404.931551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.456877 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.032 local terms energy: -111.460830 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -381.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052723 (E_RNA) where: Base-Base interactions energy: -272.057 where: short stacking energy: -102.396 Base-Backbone interact. energy: -1.740 local terms energy: -117.255467 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -610.204933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.219969 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.011 local terms energy: -164.883880 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.818 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.706916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024450 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.017 local terms energy: -163.059890 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -574.072005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099696 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.536 local terms energy: -147.072971 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -570.404543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738882 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.095 local terms energy: -151.627278 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -535.085954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376469 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.404 local terms energy: -125.194596 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -36.459 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -548.396793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699813 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.240 local terms energy: -123.429293 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -497.341837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.341837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425783 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -146.689 Base-Backbone interact. energy: 1.161 local terms energy: -137.474158 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -401.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.149750 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.309 local terms energy: -122.007880 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -413.789509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.789509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.647506 (E_RNA) where: Base-Base interactions energy: -306.833 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.007 local terms energy: -118.806931 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 11.858 (S_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: 64 Temperature: 1.350000 Total energy: -365.045413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.045413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289811 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -99.393 Base-Backbone interact. energy: -0.090 local terms energy: -107.849389 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 10.244 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.353338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.477967 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -169.049396 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.235597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478661 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.406 local terms energy: -153.565332 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -596.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511669 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.042 local terms energy: -150.568522 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -569.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156337 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.707 local terms energy: -145.871599 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -548.678264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.678264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207971 (E_RNA) where: Base-Base interactions energy: -403.792 where: short stacking energy: -152.807 Base-Backbone interact. energy: 1.436 local terms energy: -146.851649 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -554.141984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440540 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.279 local terms energy: -135.650921 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -486.114094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714413 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -136.087 Base-Backbone interact. energy: -1.086 local terms energy: -134.618091 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 13.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -460.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190281 (E_RNA) where: Base-Base interactions energy: -342.620 where: short stacking energy: -133.586 Base-Backbone interact. energy: 0.275 local terms energy: -129.844823 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -428.799244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.799244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.569600 (E_RNA) where: Base-Base interactions energy: -320.364 where: short stacking energy: -122.083 Base-Backbone interact. energy: 7.419 local terms energy: -125.624779 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -352.216456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608937 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -90.737 Base-Backbone interact. energy: 0.024 local terms energy: -100.485591 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.223815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.430509 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.156 local terms energy: -163.410913 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.282 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -583.078789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310098 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -158.943 Base-Backbone interact. energy: -1.013 local terms energy: -156.635493 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -596.450596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547235 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.280 local terms energy: -160.862301 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.547 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.943669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946256 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.278 local terms energy: -159.455415 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -565.263391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.354037 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.508 local terms energy: -143.737376 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -539.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764667 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.197 local terms energy: -133.364128 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -464.897544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881216 (E_RNA) where: Base-Base interactions energy: -348.535 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.570 local terms energy: -130.776030 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 14.984 (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: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -437.905213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.905213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094205 (E_RNA) where: Base-Base interactions energy: -326.619 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.281 local terms energy: -122.194736 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -405.897513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.897513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654349 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -112.762 Base-Backbone interact. energy: 0.599 local terms energy: -121.066573 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 9.757 (S_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: 66 Temperature: 1.350000 Total energy: -339.891599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.891599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.631844 (E_RNA) where: Base-Base interactions energy: -234.199 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.241 local terms energy: -112.192519 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 6.740 (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: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -614.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634080 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.244 local terms energy: -165.229014 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -604.485064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720645 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.001 local terms energy: -169.769074 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.078 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: 67 Temperature: 1.000000 Total energy: -574.879247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482640 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.595 local terms energy: -151.566665 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -45.692 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -566.425971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.683339 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.328 local terms energy: -150.502544 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -42.966 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -559.531785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978000 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.194 local terms energy: -147.345751 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -45.795 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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -532.837365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.756127 (E_RNA) where: Base-Base interactions energy: -394.944 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.632 local terms energy: -138.180561 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -469.672606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.672606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.716249 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.406 local terms energy: -127.873501 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 14.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -431.114929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.114929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.537802 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -115.098 Base-Backbone interact. energy: 0.104 local terms energy: -120.480254 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. 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: -419.797274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.797274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.046923 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.254 local terms energy: -124.921249 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -356.470418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807399 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -89.336 Base-Backbone interact. energy: 4.051 local terms energy: -95.168794 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -612.895246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.895246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089841 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.005 local terms energy: -172.478809 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.520 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: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.594501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797214 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.000 local terms energy: -164.708220 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -566.878858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375965 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.408 local terms energy: -149.968880 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -567.150780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517709 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -159.970 Base-Backbone interact. energy: 0.507 local terms energy: -146.594463 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -542.073027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.682978 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -146.947 Base-Backbone interact. energy: 1.422 local terms energy: -148.479397 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -559.551400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841119 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.297 local terms energy: -138.443454 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -466.588494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.588494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.783694 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -135.642 Base-Backbone interact. energy: 0.270 local terms energy: -127.553226 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 13.195 (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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -458.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.939140 (E_RNA) where: Base-Base interactions energy: -341.796 where: short stacking energy: -120.648 Base-Backbone interact. energy: -1.070 local terms energy: -124.072713 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -399.339047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.307714 (E_RNA) where: Base-Base interactions energy: -297.413 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.725 local terms energy: -111.170097 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 9.969 (S_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: 68 Temperature: 1.350000 Total energy: -367.746876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.746876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.678784 (E_RNA) where: Base-Base interactions energy: -268.812 where: short stacking energy: -99.163 Base-Backbone interact. energy: 0.156 local terms energy: -103.022821 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 3.932 (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: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.102560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.666826 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.043 local terms energy: -172.225611 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -600.667387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.667387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838748 (E_RNA) where: Base-Base interactions energy: -436.327 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.122 local terms energy: -165.159451 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -578.401202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.401202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634516 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.554 local terms energy: -153.071000 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -558.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001954 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.479 local terms energy: -138.807270 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -520.079788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250884 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -148.922 Base-Backbone interact. energy: 0.299 local terms energy: -145.519554 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -39.127 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -557.417368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629262 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.396 local terms energy: -132.934293 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -479.084635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.084635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.014250 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -142.418 Base-Backbone interact. energy: 0.011 local terms energy: -140.164599 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 14.930 (S_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: 69 Temperature: 1.250000 Total energy: -470.615480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.615480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612601 (E_RNA) where: Base-Base interactions energy: -345.465 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.360 local terms energy: -125.787866 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -444.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.205835 (E_RNA) where: Base-Base interactions energy: -318.177 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.129 local terms energy: -129.158164 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.514 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -404.075151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539490 (E_RNA) where: Base-Base interactions energy: -308.491 where: short stacking energy: -113.149 Base-Backbone interact. energy: 4.725 local terms energy: -106.773671 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -602.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003932 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.154 local terms energy: -164.749999 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.471592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652016 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.011 local terms energy: -154.057871 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -573.815321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966292 (E_RNA) where: Base-Base interactions energy: -429.163 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.801 local terms energy: -144.536967 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -570.992299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.508957 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.851 local terms energy: -142.415536 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -569.705473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.812829 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.159 local terms energy: -154.026947 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -517.524525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145121 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.046 local terms energy: -137.184158 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -498.012456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633262 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -136.685 Base-Backbone interact. energy: 0.878 local terms energy: -128.334617 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -37.938 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -463.607239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.828639 (E_RNA) where: Base-Base interactions energy: -354.251 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.012 local terms energy: -124.565086 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 15.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -457.498856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.498856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.915617 (E_RNA) where: Base-Base interactions energy: -328.105 where: short stacking energy: -117.564 Base-Backbone interact. energy: 1.442 local terms energy: -135.253023 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -392.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.163393 (E_RNA) where: Base-Base interactions energy: -276.088 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.502 local terms energy: -124.573737 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -620.018220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.018220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.032341 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.001 local terms energy: -171.728163 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -577.824596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995686 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.390 local terms energy: -151.552382 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -592.796031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.796031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039379 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.083 local terms energy: -157.043854 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -564.746567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863154 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.042 local terms energy: -144.475054 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -563.271862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.965282 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.776 local terms energy: -152.126861 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.661 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: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -515.351890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.703559 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -142.120 Base-Backbone interact. energy: 1.227 local terms energy: -131.441348 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.077 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: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -525.387322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700376 (E_RNA) where: Base-Base interactions energy: -377.612 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.764 local terms energy: -147.324840 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.654 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -455.245011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.837368 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -127.040 Base-Backbone interact. energy: 3.927 local terms energy: -119.783618 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -469.048800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.570770 (E_RNA) where: Base-Base interactions energy: -367.801 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.621 local terms energy: -117.390933 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 15.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -378.158592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.623235 (E_RNA) where: Base-Base interactions energy: -283.432 where: short stacking energy: -101.137 Base-Backbone interact. energy: 0.349 local terms energy: -101.539494 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -610.886915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.886915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734221 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.616 local terms energy: -172.273163 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -588.958467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357207 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.321 local terms energy: -158.024727 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -593.966460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205295 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.025 local terms energy: -156.805868 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.326191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849795 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.301098 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.202 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -565.256970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710059 (E_RNA) where: Base-Base interactions energy: -411.107 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.208 local terms energy: -155.288169 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -518.175225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.175225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552255 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.628 local terms energy: -130.646013 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -36.704 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: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -519.936116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780874 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.185 local terms energy: -122.262484 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.581 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -462.766469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.167118 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.017 local terms energy: -117.398308 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -464.925412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507905 (E_RNA) where: Base-Base interactions energy: -354.517 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.328 local terms energy: -126.662974 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -367.785274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767766 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.466 local terms energy: -118.308780 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.996955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.996955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.485664 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -171.041377 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290776 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.188 local terms energy: -161.774866 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -575.046744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399798 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.366 local terms energy: -142.202955 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -565.188344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.434874 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.576 local terms energy: -148.288862 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -46.540 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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -573.414748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674815 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.002 local terms energy: -148.993237 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -528.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101389 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.384 local terms energy: -138.680186 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.353 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -507.126715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562542 (E_RNA) where: Base-Base interactions energy: -377.718 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.290 local terms energy: -129.554607 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -35.591 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -475.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582008 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.474 local terms energy: -135.959779 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 15.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -466.468207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.468207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.690836 (E_RNA) where: Base-Base interactions energy: -338.107 where: short stacking energy: -127.527 Base-Backbone interact. energy: -1.023 local terms energy: -131.561341 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -381.552213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.552213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.630871 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -106.529 Base-Backbone interact. energy: -1.152 local terms energy: -122.905603 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -608.653055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235083 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.009 local terms energy: -160.478796 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.995 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.467188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584558 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.019 local terms energy: -161.112166 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -574.773795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281335 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.254 local terms energy: -153.401338 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -568.156928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653256 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.298 local terms energy: -159.827135 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -42.080 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: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -584.617228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008733 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.045 local terms energy: -159.216872 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -540.552118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.552118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.695828 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -147.536 Base-Backbone interact. energy: 1.429 local terms energy: -139.487938 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -517.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973417 (E_RNA) where: Base-Base interactions energy: -384.619 where: short stacking energy: -143.704 Base-Backbone interact. energy: 3.053 local terms energy: -137.407098 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -464.196412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.196412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038101 (E_RNA) where: Base-Base interactions energy: -351.069 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.587 local terms energy: -132.556190 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 18.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -459.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.490660 (E_RNA) where: Base-Base interactions energy: -333.744 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.115 local terms energy: -131.631509 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -364.653091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372236 (E_RNA) where: Base-Base interactions energy: -261.615 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.235 local terms energy: -108.522031 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 5.719 (S_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: 75 Temperature: 0.900000 Total energy: -615.235248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.235248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.285576 (E_RNA) where: Base-Base interactions energy: -448.348 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -166.936187 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -575.125285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376108 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.505 local terms energy: -154.350086 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -602.796975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865767 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.002 local terms energy: -163.614765 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -588.631959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177779 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.002 local terms energy: -164.215748 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.569 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -553.614674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161455 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -152.607 Base-Backbone interact. energy: -1.072 local terms energy: -144.556118 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -525.334043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796892 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.425 local terms energy: -131.496116 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -528.911030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.911030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242007 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.082 local terms energy: -129.226375 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -41.192 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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -483.765497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613561 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -128.831 Base-Backbone interact. energy: -0.615 local terms energy: -124.709290 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -463.592222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.592222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036062 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.217 local terms energy: -133.234399 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 14.444 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -446.645891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.645891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.408014 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.199 local terms energy: -101.075764 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -604.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609351 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.042 local terms energy: -167.293917 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.095 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -577.391666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.533888 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.151 local terms energy: -153.826248 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -589.756987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.756987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013829 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.041 local terms energy: -157.559914 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -595.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651604 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.001 local terms energy: -159.344763 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -557.833886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269370 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.380 local terms energy: -146.439603 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -44.324 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -523.487224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692777 (E_RNA) where: Base-Base interactions energy: -390.504 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.827 local terms energy: -132.361737 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -38.423 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -493.182308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.182308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396606 (E_RNA) where: Base-Base interactions energy: -371.190 where: short stacking energy: -134.070 Base-Backbone interact. energy: 0.234 local terms energy: -123.440628 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 1.214 (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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.621914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735433 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.284 local terms energy: -136.251547 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -461.355361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467022 (E_RNA) where: Base-Base interactions energy: -346.839 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.077 local terms energy: -116.551013 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -440.866905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.866905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833861 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.563 local terms energy: -124.228321 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 15.967 (S_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: 77 Temperature: 0.900000 Total energy: -614.883050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.883050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.150251 (E_RNA) where: Base-Base interactions energy: -451.482 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.000 local terms energy: -163.668112 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -598.659509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022475 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.609 local terms energy: -162.959184 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -583.016873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508957 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.653 local terms energy: -156.512973 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -588.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531761 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.001 local terms energy: -168.608455 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -560.313572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447410 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.756 local terms energy: -146.588780 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -516.247407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.247407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.828543 (E_RNA) where: Base-Base interactions energy: -383.834 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.300 local terms energy: -132.695244 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305986 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -143.716 Base-Backbone interact. energy: 0.143 local terms energy: -138.565907 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 2.626 (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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -504.740007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.740007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.390980 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -138.643 Base-Backbone interact. energy: 4.032 local terms energy: -130.264997 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -447.219781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.219781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.884520 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -128.312 Base-Backbone interact. energy: 2.837 local terms energy: -120.429325 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -427.178112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.178112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.626329 (E_RNA) where: Base-Base interactions energy: -328.517 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.049 local terms energy: -117.060682 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 18.448 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -609.750074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.750074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.995822 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -180.367 Base-Backbone interact. energy: -0.001 local terms energy: -164.205944 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -602.164151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164151 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.318915 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -596.427443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810654 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.616 local terms energy: -163.982942 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -569.913109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049330 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -157.112 Base-Backbone interact. energy: 1.112 local terms energy: -149.071498 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -565.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991253 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -160.285 Base-Backbone interact. energy: -1.879 local terms energy: -145.511980 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -45.341 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -514.247295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747604 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.930 local terms energy: -126.284409 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.691 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: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -515.784718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654201 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -140.891 Base-Backbone interact. energy: 5.739 local terms energy: -133.712874 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -503.669056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853757 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -143.602 Base-Backbone interact. energy: 0.241 local terms energy: -123.830321 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.964611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297564 (E_RNA) where: Base-Base interactions energy: -363.465 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.127 local terms energy: -123.705345 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -37.759 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -436.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.646784 (E_RNA) where: Base-Base interactions energy: -334.011 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.525 local terms energy: -116.111031 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.309862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.309862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.719549 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -174.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.825839 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -619.461947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.461947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.547612 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.000 local terms energy: -172.500299 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.869748 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.003 local terms energy: -162.415812 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.215 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -569.898821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194304 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.459 local terms energy: -144.083515 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -550.696868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759316 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.512 local terms energy: -138.452137 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -516.188306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594683 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -133.671 Base-Backbone interact. energy: 0.855 local terms energy: -142.368299 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.728 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -506.743501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.743501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911069 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.987 local terms energy: -118.908553 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -498.202577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.202577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.071277 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -133.228 Base-Backbone interact. energy: 0.936 local terms energy: -131.089043 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -481.136812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.136812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821249 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -125.220 Base-Backbone interact. energy: 1.935 local terms energy: -136.753134 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.684 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -430.746786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.746786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.208066 (E_RNA) where: Base-Base interactions energy: -313.527 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.155 local terms energy: -131.526179 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 14.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.100990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.242099 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.004 local terms energy: -174.136028 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -608.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465733 (E_RNA) where: Base-Base interactions energy: -444.745 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.720121 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.996 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -551.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798046 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.752 local terms energy: -147.069722 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -44.679 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -585.824084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960635 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.158 local terms energy: -150.332077 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.105 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -561.814332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.444474 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.558 local terms energy: -146.452427 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -503.864141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.864141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.792139 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -130.021 Base-Backbone interact. energy: 1.090 local terms energy: -141.285622 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -37.354 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -508.923123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844835 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -146.400 Base-Backbone interact. energy: 3.815 local terms energy: -127.768283 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -494.448797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.448797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020637 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -129.338 Base-Backbone interact. energy: 1.899 local terms energy: -126.262636 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -446.961949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.961949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310010 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.569 local terms energy: -126.657479 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.020443 (E_RNA) where: Base-Base interactions energy: -345.702 where: short stacking energy: -124.089 Base-Backbone interact. energy: 4.283 local terms energy: -126.601258 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -607.348215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552454 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.001 local terms energy: -164.700411 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -50.444 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: 81 Temperature: 0.950000 Total energy: -598.966846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999316 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.009 local terms energy: -164.373707 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -565.355023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427769 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.450 local terms energy: -140.516020 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -582.198703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.758659 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.128 local terms energy: -146.046370 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.257 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -562.708194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954730 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -157.994 Base-Backbone interact. energy: -1.078 local terms energy: -139.418390 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -523.650557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.650557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.130827 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -144.158 Base-Backbone interact. energy: 1.980 local terms energy: -135.309565 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.300 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -507.402998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.402998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.312834 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -133.789 Base-Backbone interact. energy: 0.504 local terms energy: -130.334731 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.342 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -513.577967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.206540 (E_RNA) where: Base-Base interactions energy: -373.375 where: short stacking energy: -138.862 Base-Backbone interact. energy: 0.843 local terms energy: -143.674355 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -461.850070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.306447 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -137.004 Base-Backbone interact. energy: 0.473 local terms energy: -135.727567 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 17.456 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -501.855428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463761 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -142.402 Base-Backbone interact. energy: 0.824 local terms energy: -127.286465 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -38.698 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -612.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.348396 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.123 local terms energy: -173.656436 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -595.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934693 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.001 local terms energy: -162.968232 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.997 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -593.005368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170308 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -158.157759 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -49.520 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -573.214798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.339812 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.957 local terms energy: -145.311812 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -538.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.763348 (E_RNA) where: Base-Base interactions energy: -394.833 where: short stacking energy: -145.994 Base-Backbone interact. energy: 0.825 local terms energy: -144.755102 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -549.181510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.329980 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.769 local terms energy: -138.981890 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -43.551 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: 82 Temperature: 1.200000 Total energy: -504.412841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.563950 (E_RNA) where: Base-Base interactions energy: -368.147 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.178 local terms energy: -137.594513 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -516.000067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474784 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.447 local terms energy: -134.951585 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -35.799 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -477.059183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.059183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.783403 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -134.281 Base-Backbone interact. energy: 4.161 local terms energy: -113.681452 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -470.119649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.119649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897834 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.992 local terms energy: -133.722819 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.090080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.090080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.408292 (E_RNA) where: Base-Base interactions energy: -443.076 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.001 local terms energy: -170.331270 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -606.276046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.276046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.601057 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.002 local terms energy: -167.908869 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -593.016672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669199 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.002 local terms energy: -167.650157 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.139 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -568.867752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133883 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.214 local terms energy: -145.426565 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -531.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422073 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.816 local terms energy: -123.786485 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -38.637 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -554.046279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.046279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123783 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.637 local terms energy: -153.715807 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -511.110530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.110530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542946 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.576 local terms energy: -131.523689 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -513.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.422010 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -136.836 Base-Backbone interact. energy: 0.298 local terms energy: -133.294587 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -502.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739174 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -146.659 Base-Backbone interact. energy: -1.183 local terms energy: -118.645336 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -450.971553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.955886 (E_RNA) where: Base-Base interactions energy: -335.303 where: short stacking energy: -130.446 Base-Backbone interact. energy: 1.254 local terms energy: -134.906420 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 17.984 (S_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: 84 Temperature: 0.900000 Total energy: -616.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.145157 (E_RNA) where: Base-Base interactions energy: -453.205 where: short stacking energy: -177.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.939655 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -610.566948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.566948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766035 (E_RNA) where: Base-Base interactions energy: -446.666 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.001 local terms energy: -164.099501 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.240 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -582.657067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877096 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.281 local terms energy: -156.721506 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -589.799035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940293 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.414 local terms energy: -154.734051 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.178 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -558.422236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555678 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.166 local terms energy: -152.445829 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.143 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: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -536.760182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.760182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244241 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.228 local terms energy: -134.790433 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -516.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165868 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -147.929 Base-Backbone interact. energy: 0.867 local terms energy: -129.070754 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.646 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -505.229701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.229701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.770518 (E_RNA) where: Base-Base interactions energy: -379.569 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.147 local terms energy: -126.054358 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -493.985258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.985258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044258 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -139.687 Base-Backbone interact. energy: 3.856 local terms energy: -133.398142 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 5.059 (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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -444.020695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.020695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026282 (E_RNA) where: Base-Base interactions energy: -343.121 where: short stacking energy: -123.240 Base-Backbone interact. energy: 3.516 local terms energy: -120.420628 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 16.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.659565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907334 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.004 local terms energy: -163.690274 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.631 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -616.619793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.619793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.805791 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.000 local terms energy: -173.027340 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -578.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767315 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.233 local terms energy: -156.354955 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -44.138 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432099 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.213 local terms energy: -164.084832 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -563.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645162 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.287 local terms energy: -140.853876 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -515.550701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.933957 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -143.171 Base-Backbone interact. energy: 3.707 local terms energy: -136.081179 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -525.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.304756 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -148.418 Base-Backbone interact. energy: 2.463 local terms energy: -130.350011 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -524.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607596 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.506 local terms energy: -132.933968 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -37.062 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -499.668277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.052233 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.703 local terms energy: -116.446630 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -458.342451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.342451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.031849 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.354 local terms energy: -122.202704 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 15.689 (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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372430 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.002 local terms energy: -162.546343 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -614.463513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.633231 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -169.968926 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -592.563402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754414 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.003 local terms energy: -156.985646 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -572.839648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981726 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.302 local terms energy: -147.009908 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -575.251869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538485 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.235 local terms energy: -148.162652 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -529.733552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189535 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.519 local terms energy: -137.893849 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.300 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -515.118205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928667 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -142.236 Base-Backbone interact. energy: 0.049 local terms energy: -132.746524 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -511.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.404981 (E_RNA) where: Base-Base interactions energy: -377.094 where: short stacking energy: -138.484 Base-Backbone interact. energy: 0.908 local terms energy: -140.218501 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -453.867772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.867772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.294666 (E_RNA) where: Base-Base interactions energy: -351.656 where: short stacking energy: -130.048 Base-Backbone interact. energy: 0.611 local terms energy: -118.249441 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 15.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -494.558171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.558171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108968 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.997 local terms energy: -123.536236 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -610.106981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.106981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303691 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.004 local terms energy: -164.839814 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.154048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385087 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.041 local terms energy: -165.686487 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.430979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711828 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.042 local terms energy: -164.540176 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -577.067614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244892 (E_RNA) where: Base-Base interactions energy: -416.616 where: short stacking energy: -158.904 Base-Backbone interact. energy: -1.097 local terms energy: -159.532212 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -555.625283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892313 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.081 local terms energy: -141.117333 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -520.034713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331333 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -143.212 Base-Backbone interact. energy: 1.048 local terms energy: -133.630207 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -519.256791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.256791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053452 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -139.144 Base-Backbone interact. energy: -1.066 local terms energy: -130.277715 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -458.301431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.301431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802686 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.957 local terms energy: -131.132073 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 16.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -495.149790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.149790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444881 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -128.843 Base-Backbone interact. energy: 1.207 local terms energy: -132.025561 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -495.891292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.891292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.333375 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.312 local terms energy: -123.826644 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -608.930358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.930358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.071760 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.001 local terms energy: -170.440875 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -602.265172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469016 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.004 local terms energy: -167.826624 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.226 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -597.706600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.706600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923037 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -167.084484 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -574.148307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.803439 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.593 local terms energy: -153.679516 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -547.196833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639244 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.301 local terms energy: -145.982997 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880299 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -149.906 Base-Backbone interact. energy: 1.580 local terms energy: -142.335114 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.734 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -537.329681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064993 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.935 local terms energy: -139.651553 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -478.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902501 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.588 local terms energy: -137.021187 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 13.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -505.251039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920715 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -144.635 Base-Backbone interact. energy: 4.603 local terms energy: -131.969347 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -38.369 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -491.599270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499781 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.903 local terms energy: -107.627105 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -36.690 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -608.058548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.058548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425172 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.002 local terms energy: -168.071637 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.055254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256099 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.002 local terms energy: -164.230886 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -601.365926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636751 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.196 local terms energy: -166.526800 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -572.571564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.855498 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -163.415 Base-Backbone interact. energy: 0.335 local terms energy: -148.894528 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -560.018991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491277 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.690 local terms energy: -143.565767 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -538.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114424 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -149.983 Base-Backbone interact. energy: -1.901 local terms energy: -139.631593 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -527.016939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.971302 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.414 local terms energy: -139.877696 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -516.542121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306285 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.055 local terms energy: -135.650552 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -453.210152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758117 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.033 local terms energy: -137.206124 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -521.014249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.014249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590989 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -140.439 Base-Backbone interact. energy: 2.511 local terms energy: -125.059641 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -605.583053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.583053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740892 (E_RNA) where: Base-Base interactions energy: -443.726 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.004 local terms energy: -162.566377 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.914356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182486 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.002 local terms energy: -169.867461 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -600.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122852 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.001 local terms energy: -159.685720 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -584.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.868100 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -164.285 Base-Backbone interact. energy: 0.029 local terms energy: -153.653269 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -47.492 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -539.271317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583152 (E_RNA) where: Base-Base interactions energy: -390.737 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.572 local terms energy: -148.274173 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.410 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: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.534944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848579 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.618 local terms energy: -151.344315 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -536.365554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.940722 (E_RNA) where: Base-Base interactions energy: -393.259 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.766 local terms energy: -142.916073 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -41.700 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -512.827782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.827782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.332912 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -142.694 Base-Backbone interact. energy: 2.002 local terms energy: -127.267008 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -502.156595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.225601 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -141.033 Base-Backbone interact. energy: 0.863 local terms energy: -126.688186 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -445.210474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.210474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.809085 (E_RNA) where: Base-Base interactions energy: -328.376 where: short stacking energy: -128.936 Base-Backbone interact. energy: 2.129 local terms energy: -135.561623 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 16.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.100445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257861 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.003 local terms energy: -169.008896 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.187 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: 91 Temperature: 0.950000 Total energy: -602.085037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.085037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.220377 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.238 local terms energy: -162.216927 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -50.808 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -600.517137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111306 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.000 local terms energy: -166.045383 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -580.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.436621 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.381 local terms energy: -146.585019 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -536.231404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504138 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -138.160 Base-Backbone interact. energy: -0.453 local terms energy: -137.469387 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -42.796 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: 91 Temperature: 1.150000 Total energy: -553.471527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934128 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.186 local terms energy: -132.514140 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -518.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.262434 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -146.126 Base-Backbone interact. energy: -1.284 local terms energy: -130.899313 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -517.989265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.989265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429434 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -147.807 Base-Backbone interact. energy: 0.747 local terms energy: -125.529856 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -487.715428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358659 (E_RNA) where: Base-Base interactions energy: -368.813 where: short stacking energy: -135.577 Base-Backbone interact. energy: 2.649 local terms energy: -126.194349 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -450.152210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.152210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.109056 (E_RNA) where: Base-Base interactions energy: -344.050 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.064 local terms energy: -121.995050 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -602.859838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222683 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -165.615578 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -52.370 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511719 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -174.751 Base-Backbone interact. energy: -0.157 local terms energy: -161.540510 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -601.474842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.474842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734263 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -173.719 Base-Backbone interact. energy: -0.002 local terms energy: -166.339059 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.874 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -579.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563491 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -163.131 Base-Backbone interact. energy: -1.429 local terms energy: -162.831098 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -46.210 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -572.397990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.397990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.509943 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.317 local terms energy: -151.280627 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.981601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553952 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.716 local terms energy: -136.712578 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -39.280 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: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -511.199718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.199718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.987887 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -140.009 Base-Backbone interact. energy: 3.842 local terms energy: -131.617582 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -500.186326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.186326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000969 (E_RNA) where: Base-Base interactions energy: -366.964 where: short stacking energy: -141.626 Base-Backbone interact. energy: 1.314 local terms energy: -138.351132 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -497.442089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.442089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080037 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -143.333 Base-Backbone interact. energy: 1.643 local terms energy: -131.059342 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -434.708081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.708081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452341 (E_RNA) where: Base-Base interactions energy: -329.583 where: short stacking energy: -128.742 Base-Backbone interact. energy: 0.203 local terms energy: -121.073071 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095592 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -162.183044 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -599.224983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431974 (E_RNA) where: Base-Base interactions energy: -450.616 where: short stacking energy: -176.930 Base-Backbone interact. energy: -0.018 local terms energy: -148.839772 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.194254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468888 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.002 local terms energy: -158.771423 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.304 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -563.682125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796717 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.099 local terms energy: -148.574835 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -566.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282170 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.725 local terms energy: -151.004440 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -47.046 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -538.438480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.876171 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -159.066 Base-Backbone interact. energy: 2.418 local terms energy: -137.522989 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -511.873216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.873216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271048 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.538 local terms energy: -122.579167 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -39.971 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -512.103719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.103719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.057477 (E_RNA) where: Base-Base interactions energy: -369.622 where: short stacking energy: -140.329 Base-Backbone interact. energy: -1.554 local terms energy: -141.881376 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -504.653445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.653445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.143979 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -141.536 Base-Backbone interact. energy: 4.041 local terms energy: -133.693320 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.491 (S_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: 93 Temperature: 1.350000 Total energy: -420.113102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.113102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.933062 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.083 local terms energy: -131.841979 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 23.820 (S_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: 94 Temperature: 0.900000 Total energy: -604.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214822 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.008 local terms energy: -171.032331 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.883474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.049743 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.157 local terms energy: -160.501230 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -588.485845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.485845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669454 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.002 local terms energy: -152.741963 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -591.730707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952207 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -164.723 Base-Backbone interact. energy: 0.117 local terms energy: -160.383090 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -542.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125461 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -150.302 Base-Backbone interact. energy: -1.810 local terms energy: -144.698814 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -571.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210285 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.228 local terms energy: -148.344212 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -522.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.897202 (E_RNA) where: Base-Base interactions energy: -378.201 where: short stacking energy: -133.261 Base-Backbone interact. energy: 1.820 local terms energy: -146.515631 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -509.749732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.749732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691799 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -135.719 Base-Backbone interact. energy: 0.179 local terms energy: -133.009215 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -503.176386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958935 (E_RNA) where: Base-Base interactions energy: -371.885 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.943 local terms energy: -132.130926 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -424.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.467515 (E_RNA) where: Base-Base interactions energy: -326.541 where: short stacking energy: -128.351 Base-Backbone interact. energy: 1.929 local terms energy: -117.855282 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 17.811 (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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.035936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.259619 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.239 local terms energy: -173.436254 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.764 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -592.347026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506945 (E_RNA) where: Base-Base interactions energy: -434.245 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.003 local terms energy: -158.258872 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -604.447204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581701 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.005 local terms energy: -163.438995 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.147 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -584.797720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207246 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.000 local terms energy: -158.174710 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -541.246607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.740877 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -150.142 Base-Backbone interact. energy: 1.762 local terms energy: -132.279108 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -532.536245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.536245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.496743 (E_RNA) where: Base-Base interactions energy: -380.223 where: short stacking energy: -143.994 Base-Backbone interact. energy: -1.039 local terms energy: -152.235196 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -555.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645001 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.756 local terms energy: -144.438606 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -43.869 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -513.663873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.663873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384484 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.221 local terms energy: -145.054960 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.256 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -521.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214758 (E_RNA) where: Base-Base interactions energy: -386.833 where: short stacking energy: -140.305 Base-Backbone interact. energy: 0.434 local terms energy: -135.815775 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.873 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -432.234376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.234376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.933932 (E_RNA) where: Base-Base interactions energy: -344.230 where: short stacking energy: -133.389 Base-Backbone interact. energy: 1.126 local terms energy: -106.830543 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 17.700 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -615.671611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.671611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.230468 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.002 local terms energy: -170.973141 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.018335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237563 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.002 local terms energy: -155.670245 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.689 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -592.251144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468097 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.042 local terms energy: -160.759725 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.848 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.742795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850463 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -155.914567 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -540.029876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417661 (E_RNA) where: Base-Base interactions energy: -394.215 where: short stacking energy: -142.839 Base-Backbone interact. energy: 3.699 local terms energy: -149.902253 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -536.978491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459268 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -147.301 Base-Backbone interact. energy: 2.277 local terms energy: -140.397040 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.049 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -551.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453590 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.765 local terms energy: -135.870164 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -498.251304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930287 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.753 local terms energy: -129.742936 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -506.338562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585195 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -149.416 Base-Backbone interact. energy: 0.212 local terms energy: -115.494034 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -442.584389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.966662 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -130.581 Base-Backbone interact. energy: -0.715 local terms energy: -120.636286 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 14.382 (S_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: 97 Temperature: 0.900000 Total energy: -614.059240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.059240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245172 (E_RNA) where: Base-Base interactions energy: -451.561 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.683874 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.942 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: 97 Temperature: 0.950000 Total energy: -608.331864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397700 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -177.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.146242 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -593.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242419 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.002 local terms energy: -162.885290 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -538.567039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143448 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.881 local terms energy: -148.855734 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 2.576 (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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -582.439382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791118 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.122 local terms energy: -155.420714 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -541.623626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.313970 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.657 local terms energy: -141.635019 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -38.824 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: 97 Temperature: 1.200000 Total energy: -545.699774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645537 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.353 local terms energy: -141.739075 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -45.181 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -506.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.361279 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -130.938 Base-Backbone interact. energy: 1.276 local terms energy: -139.108203 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -514.971285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.626400 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -140.099 Base-Backbone interact. energy: 0.263 local terms energy: -136.158816 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -448.183464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.183464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.717307 (E_RNA) where: Base-Base interactions energy: -339.632 where: short stacking energy: -123.391 Base-Backbone interact. energy: 1.738 local terms energy: -127.823350 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 17.534 (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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -604.648049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880284 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.002 local terms energy: -158.331279 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -599.227252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360207 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.157 local terms energy: -154.849327 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -589.849555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360587 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.008 local terms energy: -156.739925 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -546.768909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759512 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -151.408 Base-Backbone interact. energy: 1.577 local terms energy: -154.361332 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -584.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352486 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.003 local terms energy: -156.353857 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -520.147831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524019 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -143.865 Base-Backbone interact. energy: 0.858 local terms energy: -130.714437 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -517.878689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.672001 (E_RNA) where: Base-Base interactions energy: -384.921 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.389 local terms energy: -133.361950 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -543.176208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.604174 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.378 local terms energy: -131.271458 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -503.193452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727761 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -139.865 Base-Backbone interact. energy: -0.081 local terms energy: -124.911682 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -418.625508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.625508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865767 (E_RNA) where: Base-Base interactions energy: -329.141 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.648 local terms energy: -109.076176 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 20.240 (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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313332 (E_RNA) where: Base-Base interactions energy: -445.997 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.001 local terms energy: -158.315662 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.313 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -605.199777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634389 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.000 local terms energy: -165.051180 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -587.171121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437193 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.002 local terms energy: -146.542517 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -592.561625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769769 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.042 local terms energy: -160.024194 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.325 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -538.586232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464368 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -145.891 Base-Backbone interact. energy: 1.242 local terms energy: -141.495932 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 2.878 (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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -525.860713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.024712 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.969 local terms energy: -126.205672 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.195 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: 99 Temperature: 1.200000 Total energy: -516.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517148 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -144.108 Base-Backbone interact. energy: 0.145 local terms energy: -132.031259 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -537.640798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127455 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -156.241 Base-Backbone interact. energy: 0.562 local terms energy: -127.670104 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -510.743451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.743451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589594 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -140.903 Base-Backbone interact. energy: 1.385 local terms energy: -123.549362 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -409.009446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.009446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.752504 (E_RNA) where: Base-Base interactions energy: -306.925 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.292 local terms energy: -117.535111 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 15.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284247 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.042 local terms energy: -168.352151 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.530845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.530845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690334 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -175.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.182233 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.020 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -602.649327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755336 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.002 local terms energy: -156.124643 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -570.365523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.365523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770026 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.013 local terms energy: -145.601028 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -540.743040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.743040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043494 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.090 local terms energy: -146.453401 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.081231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771770 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -152.963 Base-Backbone interact. energy: 1.478 local terms energy: -146.783413 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -552.511603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.913719 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.459 local terms energy: -155.716730 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.018 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -494.214122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.772999 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -129.602 Base-Backbone interact. energy: 2.059 local terms energy: -131.534972 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -481.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827434 (E_RNA) where: Base-Base interactions energy: -352.480 where: short stacking energy: -125.061 Base-Backbone interact. energy: 1.513 local terms energy: -130.860409 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -428.452362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.993597 (E_RNA) where: Base-Base interactions energy: -329.402 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.063 local terms energy: -110.528667 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.124685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477564 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.007 local terms energy: -161.234462 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -609.897526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024583 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -174.082 Base-Backbone interact. energy: -0.001 local terms energy: -168.379638 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -600.838310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.962350 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.261319 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -579.162552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529426 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.001 local terms energy: -144.998355 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -536.315293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788201 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.091 local terms energy: -136.326935 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -556.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.417531 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -157.848 Base-Backbone interact. energy: -1.503 local terms energy: -134.410426 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -44.486 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -514.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.134719 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.292 local terms energy: -126.979694 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -478.453311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.453311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.289040 (E_RNA) where: Base-Base interactions energy: -363.025 where: short stacking energy: -135.456 Base-Backbone interact. energy: 0.635 local terms energy: -122.899131 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 6.836 (S_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: 101 Temperature: 1.300000 Total energy: -495.690226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.069372 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -146.104 Base-Backbone interact. energy: 1.739 local terms energy: -129.755652 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -424.802598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.229267 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -115.850 Base-Backbone interact. energy: 0.988 local terms energy: -122.517525 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 10.427 (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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.021561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.021561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186809 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.006 local terms energy: -162.723804 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -51.933 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.111172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152025 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.240 local terms energy: -157.005131 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.976 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.889493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980915 (E_RNA) where: Base-Base interactions energy: -448.896 where: short stacking energy: -175.116 Base-Backbone interact. energy: -0.001 local terms energy: -147.083726 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -578.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588948 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.006 local terms energy: -152.378395 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -46.408 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -564.606122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277085 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.361 local terms energy: -157.421312 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -44.578 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: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -518.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212219 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -143.550 Base-Backbone interact. energy: -1.854 local terms energy: -142.087326 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -488.124057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.892431 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.177 local terms energy: -117.784256 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -36.523 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -512.935662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470119 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -138.288 Base-Backbone interact. energy: 4.601 local terms energy: -135.333039 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -488.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.838977 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -132.857 Base-Backbone interact. energy: 0.806 local terms energy: -122.359187 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -442.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448241 (E_RNA) where: Base-Base interactions energy: -325.543 where: short stacking energy: -120.747 Base-Backbone interact. energy: 0.576 local terms energy: -123.481591 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -603.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.077128 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -161.496673 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.046 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.118007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177416 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.000 local terms energy: -155.964042 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -47.066 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -593.498268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538173 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.003 local terms energy: -153.869124 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -51.084 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -570.104699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806095 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.510 local terms energy: -147.599550 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -45.197 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485223 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.467563 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -546.430919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.430919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496914 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -153.499 Base-Backbone interact. energy: 0.777 local terms energy: -141.903988 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.066 (S_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: 103 Temperature: 1.200000 Total energy: -492.844420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634980 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -139.747 Base-Backbone interact. energy: 1.717 local terms energy: -129.274060 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -506.962799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203181 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -146.630 Base-Backbone interact. energy: 2.002 local terms energy: -131.664037 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 3.240 (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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -493.680569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.680569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710236 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.004 local terms energy: -139.841749 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -465.362060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.362060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.565840 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.165 local terms energy: -117.043677 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 6.204 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -609.879032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.879032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.964587 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -177.528 Base-Backbone interact. energy: -0.000 local terms energy: -160.901037 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.629 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -590.862569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954831 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.001 local terms energy: -149.569899 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -600.769406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095446 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.003 local terms energy: -159.500086 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.000 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -561.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063343 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.213 local terms energy: -146.396480 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -44.275 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -551.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.694242 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -148.076 Base-Backbone interact. energy: 0.751 local terms energy: -149.258612 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -575.999358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.999358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637206 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.012 local terms energy: -154.337179 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -533.216078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.827181 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -148.651 Base-Backbone interact. energy: 0.030 local terms energy: -143.658444 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -39.843 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -504.359266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.359266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779435 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -138.813 Base-Backbone interact. energy: -0.324 local terms energy: -132.394706 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -494.759289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.922821 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -135.767 Base-Backbone interact. energy: -0.008 local terms energy: -128.206669 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.164 (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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -466.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607507 (E_RNA) where: Base-Base interactions energy: -340.362 where: short stacking energy: -119.563 Base-Backbone interact. energy: 1.596 local terms energy: -128.841270 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.818027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021095 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.001 local terms energy: -169.863198 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -598.547741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949746 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.166202 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -589.405670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680801 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -163.784738 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -561.017608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324227 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.718 local terms energy: -148.479848 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -551.123569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383498 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.795 local terms energy: -142.885068 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -39.350 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -571.451049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772051 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.002 local terms energy: -150.626475 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.341 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: 105 Temperature: 1.200000 Total energy: -524.650510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.228376 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.230 local terms energy: -129.980713 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -37.698 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -496.830249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.455360 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -135.354 Base-Backbone interact. energy: -2.044 local terms energy: -135.269744 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -509.455128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.455128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294343 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -142.221 Base-Backbone interact. energy: 0.873 local terms energy: -126.619195 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.347 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -449.083035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874300 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -112.897 Base-Backbone interact. energy: 1.797 local terms energy: -129.443265 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.825179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889780 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.239 local terms energy: -161.416707 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437394 (E_RNA) where: Base-Base interactions energy: -442.359 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.077914 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.237 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: 106 Temperature: 1.000000 Total energy: -588.297284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.297284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.696787 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.000 local terms energy: -153.598213 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -569.539494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997577 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.578 local terms energy: -148.092535 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -580.548311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798367 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.001 local terms energy: -151.136440 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -524.465463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.465463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.019891 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.030 local terms energy: -125.072059 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -41.245 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: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.850738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.850738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959987 (E_RNA) where: Base-Base interactions energy: -386.910 where: short stacking energy: -142.296 Base-Backbone interact. energy: 3.813 local terms energy: -131.862799 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -493.273881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.964409 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.051 local terms energy: -125.483292 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -511.233275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786632 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.311 local terms energy: -137.215287 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -436.499451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.499451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084129 (E_RNA) where: Base-Base interactions energy: -318.040 where: short stacking energy: -119.166 Base-Backbone interact. energy: 2.572 local terms energy: -126.616097 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -600.161801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288743 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.000 local terms energy: -164.472098 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.100 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.835158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884955 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.414 local terms energy: -158.809387 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -587.902663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326349 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.002 local terms energy: -157.147513 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -591.966165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222699 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.008 local terms energy: -162.822954 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.834 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -566.517723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948569 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.190 local terms energy: -151.672842 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.291 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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -525.697932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.568459 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.848 local terms energy: -149.495399 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -509.709564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.089962 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.581 local terms energy: -134.150325 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -514.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.681118 (E_RNA) where: Base-Base interactions energy: -389.373 where: short stacking energy: -142.669 Base-Backbone interact. energy: 0.431 local terms energy: -125.739018 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.382 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -476.230021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204010 (E_RNA) where: Base-Base interactions energy: -343.241 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.351 local terms energy: -135.612770 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -34.760 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -443.107541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.196674 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.033 local terms energy: -116.347470 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -604.322285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.322285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.363131 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.004 local terms energy: -167.759931 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -591.906060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209171 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.000 local terms energy: -156.767186 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -597.279965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819176 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.000 local terms energy: -163.209047 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -50.063 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: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -590.264103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690979 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.004 local terms energy: -159.645127 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -543.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018396 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -137.705 Base-Backbone interact. energy: 1.094 local terms energy: -153.135082 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -42.640 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -557.782503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133104 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.468 local terms energy: -137.406399 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -44.371 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -523.735133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.735133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395098 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -137.761 Base-Backbone interact. energy: 3.713 local terms energy: -144.877463 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -39.949 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -503.373202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837235 (E_RNA) where: Base-Base interactions energy: -383.045 where: short stacking energy: -139.875 Base-Backbone interact. energy: 0.135 local terms energy: -120.927842 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -484.638179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.919265 (E_RNA) where: Base-Base interactions energy: -350.956 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.173 local terms energy: -135.789867 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -442.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.550305 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -125.495 Base-Backbone interact. energy: 0.128 local terms energy: -128.367747 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 6.988 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -613.580104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.926818 (E_RNA) where: Base-Base interactions energy: -445.652 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.001 local terms energy: -168.274355 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.034980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148557 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -162.201795 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -592.605684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.789742 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.582720 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.104 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -592.330964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351395 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.005 local terms energy: -157.778351 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -554.032769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692942 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -153.957 Base-Backbone interact. energy: 1.564 local terms energy: -148.612194 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -558.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408303 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -153.392 Base-Backbone interact. energy: 0.135 local terms energy: -148.926316 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.308 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -530.276102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.543355 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -143.395 Base-Backbone interact. energy: 2.255 local terms energy: -129.054920 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -42.381 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.396864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546111 (E_RNA) where: Base-Base interactions energy: -359.368 where: short stacking energy: -130.459 Base-Backbone interact. energy: 1.203 local terms energy: -134.380893 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -487.405308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.455117 (E_RNA) where: Base-Base interactions energy: -361.775 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.189 local terms energy: -127.491527 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -37.686 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: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -422.312697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.312697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.744053 (E_RNA) where: Base-Base interactions energy: -315.382 where: short stacking energy: -108.239 Base-Backbone interact. energy: 0.811 local terms energy: -113.173797 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -29.039 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: 110 Temperature: 0.900000 Total energy: -616.827751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.827751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.863893 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.002 local terms energy: -172.142098 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245311 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -165.745814 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.617810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851398 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -162.217073 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.679 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.330097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.330097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846791 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.088130 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -561.475615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771913 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.360 local terms energy: -142.878763 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -44.437 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -533.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302792 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.358 local terms energy: -135.899191 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -528.353141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.353141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985956 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -145.814 Base-Backbone interact. energy: 1.021 local terms energy: -142.832049 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -487.671763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.671763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334781 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -130.933 Base-Backbone interact. energy: -0.547 local terms energy: -131.932201 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.451965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.451965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340201 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -123.283 Base-Backbone interact. energy: 2.148 local terms energy: -120.782781 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 3.888 (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: 110 Temperature: 1.350000 Total energy: -474.761576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574887 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.652 local terms energy: -110.207911 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433496 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.001 local terms energy: -162.630904 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.405 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.752624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.938872 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.772052 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -590.624803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008379 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.041 local terms energy: -158.486869 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -568.511402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778881 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.107 local terms energy: -159.078585 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.764 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -586.144837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271115 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.000 local terms energy: -155.111120 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -534.199399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.199399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246979 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.762 local terms energy: -125.172174 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -529.778489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.778489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595282 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -150.241 Base-Backbone interact. energy: 3.090 local terms energy: -141.046736 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -474.640234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.832540 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -124.936 Base-Backbone interact. energy: 1.997 local terms energy: -126.564316 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -37.842 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -492.207382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.631940 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -138.382 Base-Backbone interact. energy: 2.758 local terms energy: -131.452081 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -483.630268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762619 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.355 local terms energy: -115.431389 where: bonds (distance) C4'-P energy: -7.397 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.914710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.229536 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -170.932105 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -599.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.493556 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.002 local terms energy: -162.112279 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.354347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908769 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.124 local terms energy: -155.058176 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.857 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -577.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312034 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.287 local terms energy: -160.808703 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.305865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790304 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -158.815 Base-Backbone interact. energy: 2.372 local terms energy: -136.850673 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -590.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284397 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.156 local terms energy: -160.039904 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.031 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -531.139311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376927 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -143.955 Base-Backbone interact. energy: 1.961 local terms energy: -144.083816 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -448.515037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.515037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.921632 (E_RNA) where: Base-Base interactions energy: -330.868 where: short stacking energy: -132.190 Base-Backbone interact. energy: 2.467 local terms energy: -126.520276 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 6.407 (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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -508.842351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.842351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692112 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.252 local terms energy: -138.934503 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -482.426900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671537 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -140.719 Base-Backbone interact. energy: 4.375 local terms energy: -121.379332 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.543199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765112 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -163.056618 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.938 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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514435 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.000 local terms energy: -162.345486 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.047 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.230986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.269084 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.014 local terms energy: -159.611544 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.611 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -577.418592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.418592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670319 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.014 local terms energy: -157.014733 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.460 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: 113 Temperature: 1.100000 Total energy: -531.036266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.036266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.196027 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -143.405 Base-Backbone interact. energy: 0.786 local terms energy: -141.631314 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -589.603474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.603474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902295 (E_RNA) where: Base-Base interactions energy: -424.242 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -165.790874 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -506.945498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869162 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.111 local terms energy: -140.076565 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -512.681408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.681408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180285 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.732 local terms energy: -142.003383 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -446.463570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.206137 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -128.333 Base-Backbone interact. energy: 2.155 local terms energy: -113.983779 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 3.743 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -489.779245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.099213 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -126.215 Base-Backbone interact. energy: 0.260 local terms energy: -132.481844 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.436801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.436801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607845 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.289 local terms energy: -165.503321 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.758 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.072686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.072686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.201241 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.000 local terms energy: -164.520823 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -579.997188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.260125 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.746 local terms energy: -154.932349 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -46.685 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -580.572655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692640 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.457550 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -600.834786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028045 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -166.554904 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -520.595024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456699 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -145.245 Base-Backbone interact. energy: 0.478 local terms energy: -126.861775 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -514.423134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838699 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.027 local terms energy: -137.068711 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -500.206823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.206823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697785 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -139.199 Base-Backbone interact. energy: 2.605 local terms energy: -126.096006 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.491 (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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -504.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075632 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -137.882 Base-Backbone interact. energy: 0.291 local terms energy: -136.207085 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -436.454507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.454507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360917 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.383 local terms energy: -109.768344 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -31.548 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -610.973361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.973361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322253 (E_RNA) where: Base-Base interactions energy: -451.887 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.001 local terms energy: -159.434487 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -601.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788007 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.575 local terms energy: -160.599182 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -578.812006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927572 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.869 local terms energy: -152.418029 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -581.303858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506095 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.000 local terms energy: -154.213514 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -597.586562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775599 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.002 local terms energy: -166.770442 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.354 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -525.435708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.927273 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.236 local terms energy: -127.964910 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -508.644653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599571 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.499 local terms energy: -143.298196 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 5.955 (S_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: 115 Temperature: 1.250000 Total energy: -521.389861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278593 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -146.813 Base-Backbone interact. energy: 1.796 local terms energy: -129.606471 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.494152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.494152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.323027 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.132 local terms energy: -128.214858 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -457.182754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.993189 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.147 local terms energy: -123.953212 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -34.966 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: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.125897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.125897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200755 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.280 local terms energy: -167.898299 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -601.389920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467063 (E_RNA) where: Base-Base interactions energy: -437.732 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.156 local terms energy: -163.579211 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -589.998579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136924 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.009 local terms energy: -161.070750 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.198 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: 116 Temperature: 1.050000 Total energy: -578.618234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106766 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.304 local terms energy: -159.553807 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -584.022808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234981 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -155.059579 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -549.245786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.738062 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.722 local terms energy: -142.194931 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -521.609768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747909 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.820 local terms energy: -128.031274 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -508.292421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.292421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.712264 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -144.424 Base-Backbone interact. energy: 2.926 local terms energy: -128.082909 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -510.404371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.560057 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.239 local terms energy: -123.993708 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -461.168747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.168747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.865073 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.732 local terms energy: -120.132374 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.220833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.220833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406351 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.000 local terms energy: -164.224688 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.975 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.743120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000455 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.003 local terms energy: -159.827605 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.511 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: 117 Temperature: 1.000000 Total energy: -596.228875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759971 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.239 local terms energy: -162.217944 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.683 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.756775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003228 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.290 local terms energy: -150.205480 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -562.930358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239883 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.530 local terms energy: -145.774855 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -553.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361473 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.288 local terms energy: -149.216745 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.194192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.595914 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.441 local terms energy: -136.205865 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.402 (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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -507.086169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376443 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -144.335 Base-Backbone interact. energy: 1.759 local terms energy: -130.152650 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -507.984774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165349 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -134.259 Base-Backbone interact. energy: 0.732 local terms energy: -131.316103 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -459.762796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.075359 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -127.766 Base-Backbone interact. energy: 0.429 local terms energy: -112.608462 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -614.153117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.153117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283444 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -172.196782 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.989 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: 118 Temperature: 0.950000 Total energy: -596.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688647 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.008 local terms energy: -153.360687 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.032616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.032616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168480 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.290 local terms energy: -161.944489 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.390064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453286 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.012 local terms energy: -159.858260 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.193 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -550.855618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235630 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -154.937 Base-Backbone interact. energy: 0.516 local terms energy: -141.325622 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -40.415 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: 118 Temperature: 1.150000 Total energy: -556.164069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.590389 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.238 local terms energy: -149.803202 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -514.523672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.542282 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -143.080 Base-Backbone interact. energy: 1.573 local terms energy: -135.119607 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.434915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.434915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424127 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -141.231 Base-Backbone interact. energy: 0.318 local terms energy: -123.405418 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -510.365315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534903 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -137.550 Base-Backbone interact. energy: -1.532 local terms energy: -124.241406 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -453.342056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.528826 (E_RNA) where: Base-Base interactions energy: -356.069 where: short stacking energy: -130.121 Base-Backbone interact. energy: 5.936 local terms energy: -110.395615 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.968969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.261333 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.001 local terms energy: -160.982922 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -46.925 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.732346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934797 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.000 local terms energy: -164.391309 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.202 (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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.477402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688830 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.281 local terms energy: -155.718881 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.825 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -583.621135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227052 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.047 local terms energy: -153.797417 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.282 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -544.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126138 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -148.798 Base-Backbone interact. energy: 0.265 local terms energy: -140.067074 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -43.975 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: 119 Temperature: 1.150000 Total energy: -528.809182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.807204 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -147.579 Base-Backbone interact. energy: -1.349 local terms energy: -136.597563 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -542.602874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.057000 (E_RNA) where: Base-Base interactions energy: -396.351 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.307 local terms energy: -146.398769 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -509.172756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.634398 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.162 local terms energy: -123.054418 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -501.691834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236581 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.492 local terms energy: -134.308360 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.739 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -458.510843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.510843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.789286 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.011 local terms energy: -114.249033 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.192092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525167 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.000 local terms energy: -157.176287 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.880574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962928 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.003 local terms energy: -162.198009 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.168 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -593.657518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911796 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.002 local terms energy: -144.301969 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -591.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857530 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.006 local terms energy: -156.861618 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -540.653931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.653931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195717 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -145.439 Base-Backbone interact. energy: 0.817 local terms energy: -138.571118 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -511.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.553836 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -143.666 Base-Backbone interact. energy: 2.941 local terms energy: -133.452529 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -560.458688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795620 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.118 local terms energy: -144.125413 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -45.410 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.102311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.102311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.527442 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -133.290 Base-Backbone interact. energy: 0.076 local terms energy: -126.306725 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.470 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -503.580158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.580158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.692489 (E_RNA) where: Base-Base interactions energy: -373.619 where: short stacking energy: -138.822 Base-Backbone interact. energy: 0.709 local terms energy: -131.782260 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -471.592566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.226601 (E_RNA) where: Base-Base interactions energy: -339.585 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.503 local terms energy: -136.144627 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.639765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.639765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667921 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.122 local terms energy: -160.484447 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -52.122 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: 121 Temperature: 0.950000 Total energy: -602.732439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074512 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.000 local terms energy: -164.797209 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.262817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371572 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.000 local terms energy: -148.873204 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.076 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: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -582.269350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.269350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608179 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.021 local terms energy: -162.375016 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.630 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -528.262346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.262346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524877 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.253 local terms energy: -145.325277 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -550.193421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522851 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.285 local terms energy: -150.120832 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -45.924 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: 121 Temperature: 1.200000 Total energy: -526.413178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989852 (E_RNA) where: Base-Base interactions energy: -390.916 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.237 local terms energy: -135.836179 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -520.336760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009171 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.477 local terms energy: -136.692298 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -502.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966804 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.604 local terms energy: -128.253968 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.134 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -455.837969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.096256 (E_RNA) where: Base-Base interactions energy: -330.529 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.160 local terms energy: -127.408143 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -599.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335286 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.002 local terms energy: -158.067977 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.586 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: 122 Temperature: 0.950000 Total energy: -610.208410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.550386 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.157 local terms energy: -168.562468 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -591.293778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373583 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.278 local terms energy: -159.712215 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -590.882376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045886 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.002 local terms energy: -157.889485 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -562.280429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914561 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.006 local terms energy: -155.034065 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.932375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473624 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.391 local terms energy: -138.753949 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.729 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -514.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.862022 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.173 local terms energy: -131.945760 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.114619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.114619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581620 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -140.415 Base-Backbone interact. energy: 2.997 local terms energy: -151.755235 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -38.783 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -512.406059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.406059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026941 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.701 local terms energy: -130.383120 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -39.469 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -446.051333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475926 (E_RNA) where: Base-Base interactions energy: -327.018 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.616 local terms energy: -123.842617 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.808915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.808915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997057 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.157 local terms energy: -167.226827 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.116747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862816 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.005 local terms energy: -161.271102 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -605.762431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917030 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -178.396 Base-Backbone interact. energy: -0.001 local terms energy: -159.072537 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.764601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.148380 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.156 local terms energy: -154.784148 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.470 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -570.269800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626243 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.037 local terms energy: -159.473651 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.073 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: 123 Temperature: 1.150000 Total energy: -525.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195274 (E_RNA) where: Base-Base interactions energy: -397.594 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.418 local terms energy: -128.182713 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.390 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.267237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150734 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.229 local terms energy: -146.028336 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -40.845 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -528.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649080 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -147.580 Base-Backbone interact. energy: 0.405 local terms energy: -136.218185 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.362 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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -500.987746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.987746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917841 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.600 local terms energy: -138.162624 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -459.105281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.105281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.617843 (E_RNA) where: Base-Base interactions energy: -339.882 where: short stacking energy: -129.475 Base-Backbone interact. energy: 0.587 local terms energy: -122.322916 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.556055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675289 (E_RNA) where: Base-Base interactions energy: -448.377 where: short stacking energy: -175.310 Base-Backbone interact. energy: 1.064 local terms energy: -155.362649 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -48.569 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: 124 Temperature: 0.950000 Total energy: -599.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729293 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.142250 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -601.405698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607582 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.003 local terms energy: -158.482833 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -595.415767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.415767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440657 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.041 local terms energy: -163.471090 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.216 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -561.271671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492167 (E_RNA) where: Base-Base interactions energy: -419.790 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.008 local terms energy: -142.003696 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -525.664498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.374330 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -140.252 Base-Backbone interact. energy: 0.848 local terms energy: -143.369524 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -40.964 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -515.637003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.637003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.748462 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.041 local terms energy: -133.085805 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -518.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367044 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.153 local terms energy: -135.182207 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -40.717 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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -530.242574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.242574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.809073 (E_RNA) where: Base-Base interactions energy: -388.546 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.683 local terms energy: -141.579916 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -462.595646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.595646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695560 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.030 local terms energy: -116.524229 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -33.986 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.293303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.363036 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.004 local terms energy: -165.040175 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.885134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140851 (E_RNA) where: Base-Base interactions energy: -446.264 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.000 local terms energy: -156.876480 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.205 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: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -579.934105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.173838 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.003 local terms energy: -159.369484 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -574.634983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196922 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.007 local terms energy: -147.909705 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -594.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464474 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.207824 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.890 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -531.389997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.389997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726781 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -148.183 Base-Backbone interact. energy: 2.330 local terms energy: -140.885312 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -522.340160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967936 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -150.184 Base-Backbone interact. energy: 1.541 local terms energy: -123.175193 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -525.095657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.095657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500518 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -148.440 Base-Backbone interact. energy: 0.424 local terms energy: -127.478234 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -505.795517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.795517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997309 (E_RNA) where: Base-Base interactions energy: -375.629 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.320 local terms energy: -130.048523 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.044 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -458.960293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.405871 (E_RNA) where: Base-Base interactions energy: -341.516 where: short stacking energy: -120.161 Base-Backbone interact. energy: 0.894 local terms energy: -123.783633 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -614.517414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.517414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579623 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.001 local terms energy: -177.677371 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -592.865292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895830 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.003 local terms energy: -156.687961 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084526 (E_RNA) where: Base-Base interactions energy: -432.661 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.054 local terms energy: -158.481378 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.842957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085236 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.242 local terms energy: -152.101469 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.190 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -582.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221246 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.074344 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -532.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837602 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -143.569 Base-Backbone interact. energy: 2.846 local terms energy: -140.010012 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -530.772487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157874 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.069 local terms energy: -136.747179 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -40.972 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -504.018935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433373 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -143.970 Base-Backbone interact. energy: -1.147 local terms energy: -131.127839 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -465.217799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.217799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.654155 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.484 local terms energy: -128.827227 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -499.130229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.130229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.174403 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -139.486 Base-Backbone interact. energy: 4.396 local terms energy: -121.353184 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.495361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.495361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549149 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.016 local terms energy: -168.450887 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908714 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -171.584 Base-Backbone interact. energy: 1.484 local terms energy: -160.464248 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -602.053119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200854 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.404860 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -575.083647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479142 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.013 local terms energy: -155.352152 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -582.044622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232987 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.086 local terms energy: -143.957706 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -523.523191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.131901 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.890 local terms energy: -146.365223 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -526.792470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350713 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -142.199 Base-Backbone interact. energy: 0.984 local terms energy: -139.617981 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -42.423 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -512.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547313 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -138.057 Base-Backbone interact. energy: 0.138 local terms energy: -140.377815 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -483.164066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.164066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891818 (E_RNA) where: Base-Base interactions energy: -361.679 where: short stacking energy: -130.184 Base-Backbone interact. energy: 1.056 local terms energy: -128.268728 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -506.220667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.220667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232796 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -143.436 Base-Backbone interact. energy: 2.717 local terms energy: -127.900548 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.555501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.646336 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -170.155 Base-Backbone interact. energy: -0.121 local terms energy: -169.617475 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.730 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.844291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.844291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290734 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.211 local terms energy: -169.457505 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.790830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279175 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -151.754692 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -581.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402313 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.002 local terms energy: -155.826964 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -581.391407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695771 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.296 local terms energy: -160.444766 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -540.696545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005596 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.827 local terms energy: -139.276020 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -36.743 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -537.173435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735459 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -147.989 Base-Backbone interact. energy: 0.291 local terms energy: -141.081143 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -515.504935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.466006 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -152.227 Base-Backbone interact. energy: 4.820 local terms energy: -122.904770 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -475.249128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.249128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.041365 (E_RNA) where: Base-Base interactions energy: -353.260 where: short stacking energy: -135.510 Base-Backbone interact. energy: 1.849 local terms energy: -125.630102 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -513.362518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056027 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -146.604 Base-Backbone interact. energy: 1.190 local terms energy: -124.375455 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -39.405 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -616.147473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.147473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.376844 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.009 local terms energy: -176.087398 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.338906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578973 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.641650 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -596.311348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534727 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.001 local terms energy: -158.113213 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -591.750948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946232 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.001 local terms energy: -158.056681 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -575.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395831 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.001 local terms energy: -158.129602 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -539.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732780 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.752 local terms energy: -144.222869 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -40.570 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -536.805961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269189 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -153.863 Base-Backbone interact. energy: 2.897 local terms energy: -141.224643 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -506.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364673 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -134.364 Base-Backbone interact. energy: 0.496 local terms energy: -130.505579 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -489.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.076988 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -131.613 Base-Backbone interact. energy: -2.109 local terms energy: -140.951290 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -498.685957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.685957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.782995 (E_RNA) where: Base-Base interactions energy: -377.598 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.403 local terms energy: -122.419266 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.504048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697087 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.000 local terms energy: -167.096982 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.687 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -600.629661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778328 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.029 local terms energy: -164.859942 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.621950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760698 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.007 local terms energy: -152.988786 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.402 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -586.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053954 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.002 local terms energy: -146.555026 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -47.912 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -540.180435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801513 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -148.814 Base-Backbone interact. energy: 0.134 local terms energy: -146.100115 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.056 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -567.791652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126706 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.149 local terms energy: -151.424828 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.521 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -533.185497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.185497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740607 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.240 local terms energy: -136.621818 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -518.862640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.074146 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -141.583 Base-Backbone interact. energy: 0.115 local terms energy: -131.714111 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.986 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -507.456522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.456522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831798 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -138.321 Base-Backbone interact. energy: 0.981 local terms energy: -133.601750 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -461.554750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.554750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.766899 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.297 local terms energy: -113.478153 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -614.052469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.052469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.141974 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.002 local terms energy: -168.904712 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -52.645 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: 131 Temperature: 0.950000 Total energy: -606.035639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090626 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.006 local terms energy: -161.368969 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -602.345809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467281 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.001 local terms energy: -162.251539 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -582.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.318596 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.003 local terms energy: -145.665620 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -541.342985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135469 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -153.838 Base-Backbone interact. energy: -1.261 local terms energy: -147.918256 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -581.694330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977311 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.002 local terms energy: -146.212533 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.913 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -549.643523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.705470 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.545 local terms energy: -145.191345 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -526.650322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.650322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.384375 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.196 local terms energy: -130.747820 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -39.986 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849136 (E_RNA) where: Base-Base interactions energy: -370.098 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.781 local terms energy: -131.969363 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -484.905751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959076 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.931 local terms energy: -114.629153 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.823 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.668252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830124 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.002 local terms energy: -165.283317 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.919281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155518 (E_RNA) where: Base-Base interactions energy: -447.897 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.001 local terms energy: -157.257761 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.959 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: 132 Temperature: 1.000000 Total energy: -597.263440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759795 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.001 local terms energy: -162.525738 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.114 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.723700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727736 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.239 local terms energy: -153.007051 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.835 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.515976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925424 (E_RNA) where: Base-Base interactions energy: -417.772 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.002 local terms energy: -158.151598 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -537.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408964 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.398 local terms energy: -141.648530 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -530.703315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.453000 (E_RNA) where: Base-Base interactions energy: -387.361 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.344 local terms energy: -143.761781 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -515.869037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580212 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -143.391 Base-Backbone interact. energy: 0.043 local terms energy: -136.251216 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.805565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.805565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.950440 (E_RNA) where: Base-Base interactions energy: -351.122 where: short stacking energy: -130.022 Base-Backbone interact. energy: 0.118 local terms energy: -132.946528 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.098 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -498.341932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.341932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863614 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.094 local terms energy: -129.311661 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -611.396539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.396539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508623 (E_RNA) where: Base-Base interactions energy: -452.806 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.702249 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -601.633652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.633652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709353 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.000 local terms energy: -159.454386 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -596.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937343 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.001 local terms energy: -163.387069 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -585.604459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042059 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.002 local terms energy: -150.522228 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -571.746208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.154110 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.058423 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -534.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430765 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -154.920 Base-Backbone interact. energy: -1.296 local terms energy: -131.437694 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -529.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617967 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -151.679 Base-Backbone interact. energy: 2.372 local terms energy: -133.355227 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -524.136301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363946 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -148.270 Base-Backbone interact. energy: 2.602 local terms energy: -132.709950 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -39.224 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.827370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.747837 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -130.834 Base-Backbone interact. energy: 0.833 local terms energy: -128.336126 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.049 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -482.529875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034185 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -131.827 Base-Backbone interact. energy: 0.886 local terms energy: -131.274102 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -609.150996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.150996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332643 (E_RNA) where: Base-Base interactions energy: -441.897 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.002 local terms energy: -167.900461 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.607966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.607966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814033 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -154.305137 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.350 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: 134 Temperature: 1.000000 Total energy: -599.681335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994958 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.257960 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.173 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: 134 Temperature: 1.050000 Total energy: -581.289039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560329 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.007 local terms energy: -156.128343 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -578.080035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308703 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.482 local terms energy: -151.654861 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -543.864596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260741 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -154.826 Base-Backbone interact. energy: 1.164 local terms energy: -138.496731 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -41.903 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -536.318121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093338 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -145.883 Base-Backbone interact. energy: 0.534 local terms energy: -145.327352 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -502.272561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.272561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399469 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -136.481 Base-Backbone interact. energy: 1.061 local terms energy: -137.580759 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -445.280893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.280893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.903249 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -119.577 Base-Backbone interact. energy: -1.086 local terms energy: -117.229659 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -476.595259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956795 (E_RNA) where: Base-Base interactions energy: -353.256 where: short stacking energy: -126.110 Base-Backbone interact. energy: 1.528 local terms energy: -129.229669 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 4.362 (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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.758404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.758404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841913 (E_RNA) where: Base-Base interactions energy: -448.674 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.001 local terms energy: -164.613107 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -608.042952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202954 (E_RNA) where: Base-Base interactions energy: -453.056 where: short stacking energy: -174.492 Base-Backbone interact. energy: 1.150 local terms energy: -156.297138 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -589.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942448 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -153.514493 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.346 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -588.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789788 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -153.132359 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.350194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098310 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -149.741563 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -532.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488058 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -139.951 Base-Backbone interact. energy: 0.799 local terms energy: -141.316664 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -518.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512616 (E_RNA) where: Base-Base interactions energy: -382.280 where: short stacking energy: -134.651 Base-Backbone interact. energy: 0.426 local terms energy: -138.267219 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -523.777968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.777968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182738 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -137.899 Base-Backbone interact. energy: 1.742 local terms energy: -142.782206 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -477.197963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827358 (E_RNA) where: Base-Base interactions energy: -357.757 where: short stacking energy: -127.652 Base-Backbone interact. energy: 1.963 local terms energy: -122.724560 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -449.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.522980 (E_RNA) where: Base-Base interactions energy: -330.034 where: short stacking energy: -128.142 Base-Backbone interact. energy: 1.162 local terms energy: -128.651218 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -612.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554603 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.000 local terms energy: -175.666256 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -601.653761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048567 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.050953 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -603.360322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.360322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504814 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.002 local terms energy: -164.354937 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.909 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -586.749955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104939 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.012 local terms energy: -158.739463 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -582.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946925 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -156.856556 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.481 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: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -533.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636985 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -153.855 Base-Backbone interact. energy: 1.275 local terms energy: -130.543394 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.729 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -525.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.141861 (E_RNA) where: Base-Base interactions energy: -385.189 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.037 local terms energy: -140.916210 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -496.919388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.919388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.872702 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -135.606 Base-Backbone interact. energy: 0.173 local terms energy: -127.483797 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.339833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193044 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -129.333 Base-Backbone interact. energy: 2.629 local terms energy: -135.230776 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -485.167821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.156697 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -130.057 Base-Backbone interact. energy: 0.538 local terms energy: -120.962660 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.844817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.844817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221241 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.001 local terms energy: -169.166926 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.881 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.999406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207279 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.002 local terms energy: -163.938123 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -596.947890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000805 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.017 local terms energy: -160.568021 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -581.434475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741663 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.002 local terms energy: -152.469510 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -577.119177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224621 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.125 local terms energy: -145.382959 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -530.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359531 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -148.519 Base-Backbone interact. energy: 1.208 local terms energy: -132.147796 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -532.341108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118355 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -153.149 Base-Backbone interact. energy: 0.840 local terms energy: -135.913315 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -501.730189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.730189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440655 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.132 local terms energy: -141.750056 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -474.743991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.743991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687769 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -130.477 Base-Backbone interact. energy: 2.299 local terms energy: -121.155779 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -501.559537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.559537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.732056 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.079 local terms energy: -125.206548 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -615.316743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.316743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.455172 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -175.686 Base-Backbone interact. energy: -0.003 local terms energy: -168.618531 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -601.684559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959872 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.001 local terms energy: -169.334847 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001995 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.014 local terms energy: -160.042625 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674478 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.041 local terms energy: -158.468298 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -545.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305776 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -150.478 Base-Backbone interact. energy: 0.114 local terms energy: -152.004774 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -42.302 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -579.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998149 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.123 local terms energy: -157.241856 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -540.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576083 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.128 local terms energy: -137.258337 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -505.094473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.094473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988616 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -140.374 Base-Backbone interact. energy: 3.288 local terms energy: -129.015894 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -515.193214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.669207 (E_RNA) where: Base-Base interactions energy: -386.489 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.236 local terms energy: -128.944248 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -477.155244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.155244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.421508 (E_RNA) where: Base-Base interactions energy: -358.869 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.099 local terms energy: -120.652060 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -609.725389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.725389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792120 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.002 local terms energy: -169.280936 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -52.418 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.462936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795453 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.123 local terms energy: -155.538601 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.127 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.748038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405766 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.004 local terms energy: -169.788773 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.658 (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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -586.120555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.620765 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.578 local terms energy: -160.583997 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.191 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -557.084489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.084489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.054315 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -159.424 Base-Backbone interact. energy: -1.127 local terms energy: -140.732713 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -540.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762092 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -153.731 Base-Backbone interact. energy: 0.985 local terms energy: -151.903479 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -575.948241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.948241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398322 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.001 local terms energy: -154.468663 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -515.456646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444073 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -138.522 Base-Backbone interact. energy: 3.583 local terms energy: -143.968142 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -514.343973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.343973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251744 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.252 local terms energy: -138.013705 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -484.432930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.432930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664232 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -131.508 Base-Backbone interact. energy: -0.453 local terms energy: -125.067508 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -610.315412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.315412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402560 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.461 local terms energy: -171.415580 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -51.113 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: 140 Temperature: 0.950000 Total energy: -608.109228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329347 (E_RNA) where: Base-Base interactions energy: -444.105 where: short stacking energy: -172.559 Base-Backbone interact. energy: -0.239 local terms energy: -163.985005 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -597.501382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871392 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.004 local terms energy: -158.453297 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.204 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: 140 Temperature: 1.050000 Total energy: -591.705311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811658 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.285 local terms energy: -153.999901 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -559.896145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546277 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.226 local terms energy: -153.029025 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -43.129 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -536.262154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000589 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -146.986 Base-Backbone interact. energy: 1.182 local terms energy: -149.869146 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.586131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902131 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.270214 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -509.747119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.747119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213857 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -149.115 Base-Backbone interact. energy: 0.217 local terms energy: -128.313988 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.309 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -507.662126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.662126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441644 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -144.193 Base-Backbone interact. energy: 0.118 local terms energy: -134.360771 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -466.136427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.136427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.051556 (E_RNA) where: Base-Base interactions energy: -348.440 where: short stacking energy: -129.818 Base-Backbone interact. energy: 1.292 local terms energy: -122.903482 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 3.915 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.910571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.910571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.068962 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.041 local terms energy: -167.607125 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.716 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -599.289449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.289449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482385 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.000 local terms energy: -162.307644 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -591.412817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834263 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.157 local terms energy: -156.239211 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -572.449079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891261 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -156.214 Base-Backbone interact. energy: 0.154 local terms energy: -160.460810 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -591.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761091 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.044 local terms energy: -157.670206 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -562.633588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877873 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.006 local terms energy: -155.290786 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -531.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773674 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -143.303 Base-Backbone interact. energy: 0.109 local terms energy: -142.317814 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -42.862 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -513.751564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930600 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -147.922 Base-Backbone interact. energy: 2.914 local terms energy: -113.411944 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -518.563090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.563090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222264 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.927 local terms energy: -135.521871 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -446.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.280549 (E_RNA) where: Base-Base interactions energy: -331.431 where: short stacking energy: -132.265 Base-Backbone interact. energy: 0.568 local terms energy: -126.418167 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -611.612372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.077255 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.197 local terms energy: -168.834894 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -51.949 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -601.608821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.608821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905151 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.158 local terms energy: -163.581840 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -600.602850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731790 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.003 local terms energy: -160.724724 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.506 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -558.600053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.600053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891233 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -159.266 Base-Backbone interact. energy: 0.675 local terms energy: -146.939729 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.047960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359434 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.008 local terms energy: -152.313874 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -580.958429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320803 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.009 local terms energy: -150.045730 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -494.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.989987 (E_RNA) where: Base-Base interactions energy: -369.854 where: short stacking energy: -134.555 Base-Backbone interact. energy: -0.116 local terms energy: -126.510917 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -523.042693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.042693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.211255 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -142.350 Base-Backbone interact. energy: 1.965 local terms energy: -131.607383 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -38.338 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -503.150265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548948 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.464 local terms energy: -125.191969 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -462.679759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.745628 (E_RNA) where: Base-Base interactions energy: -343.474 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.838 local terms energy: -128.109527 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -620.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.557958 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.001 local terms energy: -171.666331 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.315252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.315252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594170 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.000 local terms energy: -170.341793 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -591.994524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168651 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.267 local terms energy: -154.683638 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -585.206789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472967 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -158.333530 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -553.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446445 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.126 local terms energy: -144.820223 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -519.345052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170675 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.211 local terms energy: -136.840913 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -567.053297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.053297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144353 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.034 local terms energy: -151.839418 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -527.770650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272556 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -145.862 Base-Backbone interact. energy: -0.017 local terms energy: -134.976870 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.272 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -499.976578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864582 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.656 local terms energy: -145.852908 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -528.393353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709315 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.005 local terms energy: -119.080760 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -613.506091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657948 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -173.669 Base-Backbone interact. energy: -0.000 local terms energy: -171.066075 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.905 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.506245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816602 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.123 local terms energy: -163.074551 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.092 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: 144 Temperature: 1.000000 Total energy: -603.582796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960891 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -172.989 Base-Backbone interact. energy: -0.002 local terms energy: -159.257386 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.173548 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.000 local terms energy: -167.830819 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -558.991088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373126 (E_RNA) where: Base-Base interactions energy: -407.655 where: short stacking energy: -156.290 Base-Backbone interact. energy: 0.593 local terms energy: -152.922930 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -533.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786626 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -148.591 Base-Backbone interact. energy: 2.009 local terms energy: -141.052763 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -574.351289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.351289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732028 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.006 local terms energy: -152.879407 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -533.378643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.961014 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.038 local terms energy: -146.683442 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -41.164 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: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -546.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315353 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.008 local terms energy: -146.597362 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -487.285134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.285134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047295 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.751 local terms energy: -130.769636 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 4.762 (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: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -612.809839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.949963 (E_RNA) where: Base-Base interactions energy: -443.271 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.002 local terms energy: -169.677464 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.806679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063736 (E_RNA) where: Base-Base interactions energy: -438.298 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.041 local terms energy: -168.724355 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.676 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: 145 Temperature: 1.000000 Total energy: -600.230168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370367 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -166.218993 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -586.107312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.475951 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -155.621514 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -557.918232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.918232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201870 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.142 local terms energy: -141.056744 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -582.683409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776442 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.004 local terms energy: -147.396750 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -524.741965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779022 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.213 local terms energy: -147.252125 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -563.930291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073280 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.001 local terms energy: -145.524865 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.726 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -526.994251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.057741 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.274 local terms energy: -136.558232 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -485.668063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.608552 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.261 local terms energy: -112.741183 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.059269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.197979 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.003 local terms energy: -162.218183 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -51.131 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: 146 Temperature: 0.950000 Total energy: -606.535738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.535738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800725 (E_RNA) where: Base-Base interactions energy: -444.600 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.001 local terms energy: -162.199763 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.513490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700730 (E_RNA) where: Base-Base interactions energy: -436.491 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.123 local terms energy: -156.038418 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -590.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300728 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.285967 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -590.723568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115773 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.000 local terms energy: -159.443430 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -553.735414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.227979 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.112 local terms energy: -140.609207 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -553.424287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695158 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -155.641 Base-Backbone interact. energy: 1.981 local terms energy: -140.747923 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -530.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.166618 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.301 local terms energy: -128.732412 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -508.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649670 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.731 local terms energy: -120.097533 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -37.071 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -524.421748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.625852 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.127 local terms energy: -142.050865 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.204 (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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -613.438288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.691440 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.001 local terms energy: -168.445080 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.455144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807427 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.003 local terms energy: -162.520990 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -607.497121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656169 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -164.326019 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -598.378839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750199 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.002 local terms energy: -160.594004 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -583.007202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407874 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.005 local terms energy: -159.824838 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.547 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -565.478352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802165 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -144.166935 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -530.312809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650808 (E_RNA) where: Base-Base interactions energy: -399.454 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.479 local terms energy: -130.717409 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.149 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -504.221492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541052 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.373 local terms energy: -117.525289 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -37.678 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -513.442775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.989583 (E_RNA) where: Base-Base interactions energy: -373.154 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.622 local terms energy: -140.214181 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -41.090 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -513.267959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787737 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.012 local terms energy: -136.383616 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.847996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927926 (E_RNA) where: Base-Base interactions energy: -450.831 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.001 local terms energy: -162.096708 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590234 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.001 local terms energy: -167.641611 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.859594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059909 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.000 local terms energy: -160.563624 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -601.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492240 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.001 local terms energy: -161.028956 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -583.208846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495442 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.655432 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.597540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.597540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956029 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.002 local terms energy: -144.594606 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.156 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -501.937236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.767052 (E_RNA) where: Base-Base interactions energy: -369.726 where: short stacking energy: -136.376 Base-Backbone interact. energy: 0.058 local terms energy: -134.099454 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -35.802 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -532.231736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853090 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -149.247 Base-Backbone interact. energy: 0.491 local terms energy: -131.215831 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -530.424610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524443 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -148.044 Base-Backbone interact. energy: 1.146 local terms energy: -138.226084 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -493.564984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030731 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -136.506 Base-Backbone interact. energy: -2.876 local terms energy: -122.152666 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.627684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.627684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.679863 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.290 local terms energy: -166.377844 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -605.481582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510948 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.157 local terms energy: -167.796975 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597999 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.010 local terms energy: -170.094339 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.762587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.414257 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.016 local terms energy: -153.437931 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -590.513112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644014 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.607 local terms energy: -152.453081 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -565.627098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920773 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.002 local terms energy: -141.370679 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -498.923094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461529 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.146 local terms energy: -127.426170 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -534.525416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768189 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.365 local terms energy: -141.828761 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -44.687 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: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -515.473145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.902428 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.208 local terms energy: -133.945192 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -43.605 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: 149 Temperature: 1.350000 Total energy: -500.992938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928131 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -140.048 Base-Backbone interact. energy: 2.102 local terms energy: -125.429461 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.237991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.237991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.388502 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -169.752956 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -606.243911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.470387 (E_RNA) where: Base-Base interactions energy: -453.753 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.000 local terms energy: -152.717228 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -592.945232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115247 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.576 local terms energy: -163.540795 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -49.765 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.642006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073357 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.006 local terms energy: -168.051436 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -587.856987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105137 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.001 local terms energy: -156.428360 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -51.135 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -555.705333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214243 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -141.056058 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -44.368 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -524.270970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850269 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.426 local terms energy: -126.833981 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -42.833 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -485.059764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.059764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.018845 (E_RNA) where: Base-Base interactions energy: -360.384 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.375 local terms energy: -126.260341 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -534.290409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.290409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.063940 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.083 local terms energy: -136.394158 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -499.887125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.887125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844677 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.919 local terms energy: -122.297539 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -616.964579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.964579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126929 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.002 local terms energy: -168.125526 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -52.172 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.798891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798891 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.001 local terms energy: -159.135306 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -590.656950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792507 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.005 local terms energy: -162.618714 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -595.954799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.012788 (E_RNA) where: Base-Base interactions energy: -432.323 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.008 local terms energy: -163.681626 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -591.773456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908537 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -153.441753 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -530.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869264 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.665 local terms energy: -137.243466 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -560.232768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.321635 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.022 local terms energy: -135.117870 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -49.046 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -534.088722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687207 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.217 local terms energy: -134.696550 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -42.752 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -471.227508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.200209 (E_RNA) where: Base-Base interactions energy: -352.657 where: short stacking energy: -130.649 Base-Backbone interact. energy: 1.874 local terms energy: -124.417020 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -480.895132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.895132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085277 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.137 local terms energy: -130.425292 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -617.122657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.122657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.122657 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.009 local terms energy: -173.706280 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.431967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.680413 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.575804 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -598.998562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.206825 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.000 local terms energy: -160.167945 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.091 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -581.771596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211298 (E_RNA) where: Base-Base interactions energy: -431.904 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.002 local terms energy: -150.304953 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.143 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -591.830052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.830052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074566 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.008 local terms energy: -159.941354 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.592 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -544.809426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039602 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.075 local terms energy: -142.557129 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -540.001956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.572741 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -151.523 Base-Backbone interact. energy: 0.394 local terms energy: -137.472913 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -42.082 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -570.768044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090404 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.213 local terms energy: -143.715142 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -500.228580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.228580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416461 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.654 local terms energy: -126.838195 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -37.667 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -475.914566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.914566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993963 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -134.040 Base-Backbone interact. energy: 0.291 local terms energy: -117.996918 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.343830 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.000 local terms energy: -165.795336 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -48.898 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -598.823369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143654 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.000 local terms energy: -166.412065 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.448 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -612.116515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.116515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.403622 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.002 local terms energy: -168.460022 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.554 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -596.965216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.376219 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.122922 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -585.634338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.634338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863944 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.002 local terms energy: -151.717895 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.878 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.674590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.060137 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.386 local terms energy: -143.876589 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -41.294 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: 153 Temperature: 1.200000 Total energy: -534.299975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.299975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533945 (E_RNA) where: Base-Base interactions energy: -408.463 where: short stacking energy: -153.313 Base-Backbone interact. energy: 0.183 local terms energy: -126.253919 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -560.772108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117408 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.101 local terms energy: -130.432295 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.559 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -516.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.072436 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -148.751 Base-Backbone interact. energy: 3.512 local terms energy: -142.672606 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -480.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.311065 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -128.932 Base-Backbone interact. energy: 0.676 local terms energy: -116.307319 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.512 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -622.676247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.676247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.745422 (E_RNA) where: Base-Base interactions energy: -449.868 where: short stacking energy: -174.495 Base-Backbone interact. energy: -0.001 local terms energy: -172.877069 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -50.188 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: 154 Temperature: 0.950000 Total energy: -601.842411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.930200 (E_RNA) where: Base-Base interactions energy: -440.134 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.004 local terms energy: -161.792374 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.561 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -606.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826127 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.000 local terms energy: -164.008150 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -602.529567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979547 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -169.570 Base-Backbone interact. energy: 0.099 local terms energy: -167.470141 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.052 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.498763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843949 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.022 local terms energy: -163.951010 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.889 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: 154 Temperature: 1.150000 Total energy: -543.216655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522350 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.855 local terms energy: -136.504450 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -565.341169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818970 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.006 local terms energy: -149.469150 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.112 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -521.722056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.410678 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -147.217 Base-Backbone interact. energy: 2.065 local terms energy: -128.342350 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -507.636994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.636994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016554 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.081 local terms energy: -121.200652 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -473.356293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.356293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.564075 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.455 local terms energy: -129.833886 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.352428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.352428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734762 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.156 local terms energy: -166.945669 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -605.036765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137465 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.010 local terms energy: -165.486133 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373227 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -169.437 Base-Backbone interact. energy: 0.156 local terms energy: -161.876389 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -594.616967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954716 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.248 local terms energy: -161.256785 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.443 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: 155 Temperature: 1.100000 Total energy: -583.907391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275225 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.405 local terms energy: -153.847431 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.657 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -573.947445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664696 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.014 local terms energy: -156.518722 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.865 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -549.659972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683029 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.413 local terms energy: -141.343376 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -535.064032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.387797 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.101 local terms energy: -137.403956 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -505.506508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.506508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317696 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.508 local terms energy: -123.028796 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -451.707049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.707049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.928540 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -123.607 Base-Backbone interact. energy: -0.016 local terms energy: -120.935877 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -40.129 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.963011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249279 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.005 local terms energy: -159.583320 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -612.387590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.387590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539081 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.000 local terms energy: -161.986199 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -598.219647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493900 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.122 local terms energy: -161.914730 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883665 (E_RNA) where: Base-Base interactions energy: -438.888 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.000 local terms energy: -156.995826 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.759 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -574.634564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713821 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.002 local terms energy: -147.512769 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.108 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -580.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248309 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.003 local terms energy: -153.786411 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -50.348 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -547.396447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719115 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -154.125 Base-Backbone interact. energy: 2.211 local terms energy: -147.071591 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -512.041128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563134 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -145.670 Base-Backbone interact. energy: 5.462 local terms energy: -122.934781 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -505.720334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.720334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378124 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -140.981 Base-Backbone interact. energy: 4.155 local terms energy: -126.879455 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -471.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.396072 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -127.462 Base-Backbone interact. energy: 0.301 local terms energy: -115.994370 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -604.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434641 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -167.834 Base-Backbone interact. energy: -0.239 local terms energy: -165.505597 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -51.091 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -598.376112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381722 (E_RNA) where: Base-Base interactions energy: -443.428 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.122 local terms energy: -154.831816 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397768 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.387668 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -579.620810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790795 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.568097 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -52.009 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: 157 Temperature: 1.100000 Total energy: -579.177014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485485 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -146.808297 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -562.385265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.592386 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.222 local terms energy: -137.212201 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -581.220433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443964 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -160.142782 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -52.791 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -501.839389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.839389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.057932 (E_RNA) where: Base-Base interactions energy: -375.072 where: short stacking energy: -138.354 Base-Backbone interact. energy: -1.454 local terms energy: -130.531708 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -513.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806559 (E_RNA) where: Base-Base interactions energy: -385.890 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.481 local terms energy: -130.863372 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -483.823226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.823226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512563 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.049 local terms energy: -135.669289 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079189 (E_RNA) where: Base-Base interactions energy: -455.507 where: short stacking energy: -178.874 Base-Backbone interact. energy: -0.001 local terms energy: -157.571203 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -596.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308378 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.002 local terms energy: -159.310526 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.360 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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -592.859444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177859 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.001 local terms energy: -153.474148 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -596.097035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283005 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.002 local terms energy: -162.233709 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.330 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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -552.848973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336976 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -153.910 Base-Backbone interact. energy: 0.033 local terms energy: -143.495189 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -42.971 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: 158 Temperature: 1.150000 Total energy: -570.903916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327232 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.018 local terms energy: -148.696331 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -518.753904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150111 (E_RNA) where: Base-Base interactions energy: -383.778 where: short stacking energy: -141.516 Base-Backbone interact. energy: 2.189 local terms energy: -140.561634 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.034 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -555.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151901 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.002 local terms energy: -143.254281 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.047 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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -498.451008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.451008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.442001 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.021 local terms energy: -127.964630 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -504.923416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.719510 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -142.541 Base-Backbone interact. energy: 0.929 local terms energy: -133.306908 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -616.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.665312 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.476 local terms energy: -167.441562 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -607.196673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418200 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -163.646142 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -594.004548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296867 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.002 local terms energy: -152.646035 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.537896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552067 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -156.127507 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -564.583544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789373 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -158.219 Base-Backbone interact. energy: 1.116 local terms energy: -151.228527 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -582.940475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248926 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.001 local terms energy: -155.678612 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.243 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -518.924454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.675907 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -139.405 Base-Backbone interact. energy: 0.998 local terms energy: -139.916440 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -548.434187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681782 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.061 local terms energy: -138.370560 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -49.979 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.657440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.657440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.764171 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -140.782 Base-Backbone interact. energy: 2.388 local terms energy: -130.794258 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -494.393643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.740678 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.213 local terms energy: -125.737764 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.898777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197846 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -174.698 Base-Backbone interact. energy: -0.001 local terms energy: -168.414884 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.499091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672602 (E_RNA) where: Base-Base interactions energy: -436.072 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.002 local terms energy: -162.598535 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -600.552273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.706509 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.240 local terms energy: -167.309851 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -595.455284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649532 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -158.263846 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.725 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: 160 Temperature: 1.100000 Total energy: -588.937377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985476 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.082668 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.806 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -559.782698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976641 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -153.473 Base-Backbone interact. energy: 0.063 local terms energy: -139.156693 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -561.803697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098682 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.004 local terms energy: -130.999755 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -497.198116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.198116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.339778 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -139.396 Base-Backbone interact. energy: 2.418 local terms energy: -120.844927 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -494.090207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.713389 (E_RNA) where: Base-Base interactions energy: -357.590 where: short stacking energy: -131.944 Base-Backbone interact. energy: 1.693 local terms energy: -138.816399 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -494.826049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.826049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863026 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -138.022 Base-Backbone interact. energy: 1.824 local terms energy: -137.138855 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.483 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -617.151741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.508139 (E_RNA) where: Base-Base interactions energy: -449.190 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.003 local terms energy: -168.315173 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -606.999691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.999691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.141427 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.006 local terms energy: -167.270336 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.427 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -596.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955345 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.003 local terms energy: -167.509756 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.368 (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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.490346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811436 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.408974 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -573.575178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939064 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.023 local terms energy: -151.739043 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -563.319759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.319759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556838 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.008 local terms energy: -144.971644 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -539.202306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.202306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672378 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -152.979 Base-Backbone interact. energy: 1.521 local terms energy: -134.898785 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -507.361716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.903032 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -141.461 Base-Backbone interact. energy: -0.187 local terms energy: -128.142263 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -496.171775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.536246 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.327 local terms energy: -127.583722 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -475.299390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.299390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769077 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -129.170 Base-Backbone interact. energy: -0.602 local terms energy: -123.994196 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -603.407470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590486 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.922563 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -608.871001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098180 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.123 local terms energy: -171.937998 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057916 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.003 local terms energy: -158.224826 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -594.609573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692883 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.239 local terms energy: -161.013082 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -586.288725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613442 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.173 local terms energy: -162.656548 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -568.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910361 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -148.913743 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -553.213227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944924 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -154.233 Base-Backbone interact. energy: 1.143 local terms energy: -143.237659 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -517.966267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.966267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537710 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -140.926 Base-Backbone interact. energy: 3.014 local terms energy: -132.673754 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -476.617643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.617643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779562 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -134.674 Base-Backbone interact. energy: 0.097 local terms energy: -119.960502 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -499.489125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958464 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.413 local terms energy: -126.613355 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -601.134993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344966 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.008 local terms energy: -160.668790 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.998414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.142092 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.006 local terms energy: -171.438210 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -597.169388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724604 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.001 local terms energy: -163.206221 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -584.567414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082272 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.001 local terms energy: -149.481397 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -579.328217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839234 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.779 local terms energy: -150.096223 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -546.037610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.424184 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -153.064 Base-Backbone interact. energy: 1.273 local terms energy: -142.683068 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -570.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369542 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -142.822931 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -506.222838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.222838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625374 (E_RNA) where: Base-Base interactions energy: -365.299 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.003 local terms energy: -142.323241 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -36.868 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -485.543895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.157221 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -134.395 Base-Backbone interact. energy: -2.590 local terms energy: -127.436346 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -498.326112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801768 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -142.829 Base-Backbone interact. energy: -1.122 local terms energy: -113.580973 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -37.274 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.534419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.534419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623029 (E_RNA) where: Base-Base interactions energy: -450.866 where: short stacking energy: -175.328 Base-Backbone interact. energy: -0.123 local terms energy: -161.633708 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.498089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734939 (E_RNA) where: Base-Base interactions energy: -434.202 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.007 local terms energy: -161.526454 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.228 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: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -594.733174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182701 (E_RNA) where: Base-Base interactions energy: -443.804 where: short stacking energy: -173.294 Base-Backbone interact. energy: -0.631 local terms energy: -150.747111 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.593 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -602.922453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927328 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.239 local terms energy: -158.711626 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.005 (S_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: 164 Temperature: 1.100000 Total energy: -557.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.405226 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -157.504 Base-Backbone interact. energy: 0.830 local terms energy: -142.440104 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -41.432 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.030248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234260 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.240 local terms energy: -155.450037 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.170587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431444 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.003 local terms energy: -141.270836 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -51.223 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -501.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.554520 (E_RNA) where: Base-Base interactions energy: -368.835 where: short stacking energy: -140.205 Base-Backbone interact. energy: 2.113 local terms energy: -135.832543 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -517.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929920 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -144.436 Base-Backbone interact. energy: 1.705 local terms energy: -140.145554 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -465.215291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451871 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -125.967 Base-Backbone interact. energy: 1.601 local terms energy: -130.784860 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -34.240 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -606.102058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468359 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.002 local terms energy: -161.546113 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -50.088 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -605.419484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.484509 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.002 local terms energy: -157.410062 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.425059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.572278 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.004 local terms energy: -160.956561 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.679 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.130031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332869 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.001 local terms energy: -156.254365 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -558.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521701 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.173 local terms energy: -149.069847 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -42.354 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -563.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805104 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.213 local terms energy: -142.941978 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -565.491271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223369 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.217 local terms energy: -147.833016 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -516.948100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.948100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.665779 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -149.076 Base-Backbone interact. energy: 0.308 local terms energy: -131.244942 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -40.803 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: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.852594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.852594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460816 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -143.598 Base-Backbone interact. energy: -0.078 local terms energy: -133.693183 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -473.542359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.090343 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -132.858 Base-Backbone interact. energy: 0.628 local terms energy: -115.184662 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -605.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422137 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.000 local terms energy: -165.752475 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -598.500862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910485 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -172.025 Base-Backbone interact. energy: -0.001 local terms energy: -162.033526 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.121477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536257 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.001 local terms energy: -162.186653 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.929 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -593.807471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974399 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -157.992433 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -577.414323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681369 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.001 local terms energy: -153.343084 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -547.316889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.316889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800965 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -155.833 Base-Backbone interact. energy: 0.778 local terms energy: -136.500489 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -567.890051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929970 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.165 local terms energy: -139.251731 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.465 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -513.562428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846437 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -141.306 Base-Backbone interact. energy: 0.380 local terms energy: -123.383949 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -482.936430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.787982 (E_RNA) where: Base-Base interactions energy: -359.276 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.349 local terms energy: -124.162682 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -468.461026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.461026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.571569 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -130.109 Base-Backbone interact. energy: 1.251 local terms energy: -119.183326 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -605.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659329 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -166.308563 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -604.459416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575670 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.041 local terms energy: -159.556579 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -589.092509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215773 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.007 local terms energy: -154.390487 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -581.145602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381133 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.156 local terms energy: -150.377785 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -47.645 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -588.199986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360017 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.690706 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -588.650768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755695 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.001 local terms energy: -163.271614 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -542.958998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355908 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -156.926 Base-Backbone interact. energy: 1.580 local terms energy: -141.598872 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.802 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: 167 Temperature: 1.250000 Total energy: -516.595030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.324470 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.031 local terms energy: -134.480791 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -38.973 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: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -500.697837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.697837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655431 (E_RNA) where: Base-Base interactions energy: -365.715 where: short stacking energy: -141.116 Base-Backbone interact. energy: 2.949 local terms energy: -141.889806 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 3.958 (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: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -480.211262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427086 (E_RNA) where: Base-Base interactions energy: -362.949 where: short stacking energy: -134.035 Base-Backbone interact. energy: 1.047 local terms energy: -120.524668 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -37.464 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -607.733682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.733682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878857 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.003 local terms energy: -161.312932 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.486 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.217107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381291 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.006 local terms energy: -156.542966 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -599.072008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.072008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237085 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.003 local terms energy: -152.505691 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.557 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: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.926053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095647 (E_RNA) where: Base-Base interactions energy: -430.235 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.001 local terms energy: -159.859789 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.959 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: 168 Temperature: 1.100000 Total energy: -581.908926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.157261 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.884634 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -47.832 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: 168 Temperature: 1.150000 Total energy: -589.017384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.225562 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.732416 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -531.898908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.898908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360946 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.269 local terms energy: -150.200809 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -38.785 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -520.922653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.922653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.439346 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -154.559 Base-Backbone interact. energy: 3.766 local terms energy: -136.023813 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -43.893 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -497.558777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753117 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -136.852 Base-Backbone interact. energy: 0.586 local terms energy: -121.290246 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -476.878008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190449 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.687 local terms energy: -120.239967 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -35.214 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.858620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055333 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.002 local terms energy: -170.851455 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.284 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: 169 Temperature: 0.950000 Total energy: -597.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842998 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.010 local terms energy: -161.971385 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.735569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780126 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.413 local terms energy: -159.250027 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.874 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.627254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794495 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.006 local terms energy: -150.716675 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -586.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488098 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.006 local terms energy: -154.076592 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.008 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -581.323149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212899 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.001 local terms energy: -149.090835 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -538.964802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.410166 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.226 local terms energy: -142.407149 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -526.184390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635708 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -153.300 Base-Backbone interact. energy: 0.592 local terms energy: -127.152307 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -480.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343147 (E_RNA) where: Base-Base interactions energy: -361.645 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.036 local terms energy: -121.661994 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -467.858881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.526616 (E_RNA) where: Base-Base interactions energy: -334.297 where: short stacking energy: -120.201 Base-Backbone interact. energy: 1.497 local terms energy: -138.727294 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -616.360876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553413 (E_RNA) where: Base-Base interactions energy: -445.718 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.003 local terms energy: -170.832952 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -54.201 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -594.186090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441603 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.001 local terms energy: -153.359088 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -599.114441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289247 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.163 local terms energy: -157.446319 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -582.119989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494977 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.079 local terms energy: -157.733893 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.530 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -590.240691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571901 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.241 local terms energy: -158.463592 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.078 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: 170 Temperature: 1.150000 Total energy: -578.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.103113 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -162.595838 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.913 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -530.395410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.395410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721354 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -145.224 Base-Backbone interact. energy: 0.365 local terms energy: -128.054234 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -41.204 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -510.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.337018 (E_RNA) where: Base-Base interactions energy: -387.127 where: short stacking energy: -143.977 Base-Backbone interact. energy: 1.573 local terms energy: -127.503320 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -493.286859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.286859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.244342 (E_RNA) where: Base-Base interactions energy: -358.553 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.856 local terms energy: -137.835738 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -462.507344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.507344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598677 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.189 local terms energy: -131.645675 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 8.091 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -615.832888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.832888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.074804 (E_RNA) where: Base-Base interactions energy: -445.570 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -170.502909 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -52.250 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: 171 Temperature: 0.950000 Total energy: -600.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160446 (E_RNA) where: Base-Base interactions energy: -443.108 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.051672 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.204 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -600.424193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673339 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.001 local terms energy: -163.564567 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.970855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199130 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.587 local terms energy: -157.455108 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -578.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494961 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.005 local terms energy: -152.516442 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.390 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -580.410448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702202 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.006 local terms energy: -150.118069 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.455 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -531.056809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.056809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169870 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -151.248 Base-Backbone interact. energy: 1.950 local terms energy: -147.920760 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -513.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.200972 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.710 local terms energy: -132.596162 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -501.108627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.454700 (E_RNA) where: Base-Base interactions energy: -370.138 where: short stacking energy: -144.700 Base-Backbone interact. energy: 3.043 local terms energy: -134.359333 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -445.416792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.416792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.559880 (E_RNA) where: Base-Base interactions energy: -340.857 where: short stacking energy: -128.988 Base-Backbone interact. energy: 1.066 local terms energy: -114.769324 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -607.781085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.781085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980848 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.000 local terms energy: -164.376877 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.914 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.287650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270588 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.000 local terms energy: -170.125709 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.573 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: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.823410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144169 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.004 local terms energy: -156.393151 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -52.114 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -593.938546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267849 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.005 local terms energy: -160.219468 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -586.093030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382885 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.002 local terms energy: -151.639784 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -47.841 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -577.330619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449026 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -158.316 Base-Backbone interact. energy: 0.966 local terms energy: -144.626523 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -519.973994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316945 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -153.026 Base-Backbone interact. energy: 0.538 local terms energy: -126.927790 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -523.012732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.204693 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.011 local terms energy: -128.709717 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -39.689 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -480.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705662 (E_RNA) where: Base-Base interactions energy: -358.001 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.021 local terms energy: -127.249717 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -477.998200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.998200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993594 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -136.912 Base-Backbone interact. energy: 2.369 local terms energy: -115.142317 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -617.906615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.026741 (E_RNA) where: Base-Base interactions energy: -449.567 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.001 local terms energy: -168.458981 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.900 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.141792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334717 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.002 local terms energy: -155.140990 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -597.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738990 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.241636 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -598.444200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457404 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.003 local terms energy: -155.043269 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -49.615 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -580.354511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875411 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.002 local terms energy: -149.046159 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911464 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.002 local terms energy: -155.141684 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -523.283093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.283093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815881 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.347 local terms energy: -144.029910 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -523.291097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.291097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.107360 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.013 local terms energy: -128.373133 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -482.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.927569 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.109 local terms energy: -122.274209 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 5.322 (S_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: 173 Temperature: 1.350000 Total energy: -479.985246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851736 (E_RNA) where: Base-Base interactions energy: -356.187 where: short stacking energy: -135.807 Base-Backbone interact. energy: 3.997 local terms energy: -135.013207 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -612.023917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.191198 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.001 local terms energy: -170.731931 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -51.013 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: 174 Temperature: 0.950000 Total energy: -604.205700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358268 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.000 local terms energy: -160.761462 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -48.257 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -601.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788467 (E_RNA) where: Base-Base interactions energy: -442.701 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.007 local terms energy: -159.080563 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -587.805512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040577 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -155.271710 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.962945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038581 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.001 local terms energy: -151.677190 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -580.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455117 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -157.295664 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -557.958860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375440 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.588 local terms energy: -143.129336 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -512.211733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.211733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567799 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -138.885 Base-Backbone interact. energy: 1.219 local terms energy: -125.386343 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -495.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.914696 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -123.925 Base-Backbone interact. energy: -0.127 local terms energy: -131.292049 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -478.972057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322082 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.021 local terms energy: -129.647499 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -612.291635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.291635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398387 (E_RNA) where: Base-Base interactions energy: -443.126 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.008 local terms energy: -169.265049 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -614.667008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.667008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.758605 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.005 local terms energy: -168.546562 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -597.600650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807031 (E_RNA) where: Base-Base interactions energy: -446.397 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.435 local terms energy: -150.975307 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.304387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578380 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.015 local terms energy: -150.115715 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -579.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499885 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.002 local terms energy: -146.705476 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.417432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800896 (E_RNA) where: Base-Base interactions energy: -417.232 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.000 local terms energy: -158.838635 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -556.198612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727987 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.001 local terms energy: -147.391403 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -526.112117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769047 (E_RNA) where: Base-Base interactions energy: -382.376 where: short stacking energy: -138.281 Base-Backbone interact. energy: 1.874 local terms energy: -146.267096 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -41.735 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -499.457783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.457783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113713 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.872 local terms energy: -115.786035 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -34.017 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: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -441.361243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.563320 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -121.943 Base-Backbone interact. energy: 1.313 local terms energy: -114.298554 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559795 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.000 local terms energy: -165.058924 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -610.096005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.096005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.411573 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.002 local terms energy: -166.806705 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -53.418 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -592.379430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803745 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.000 local terms energy: -152.311192 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -582.512337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.800262 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.001 local terms energy: -148.570521 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -585.835391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050451 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.000 local terms energy: -154.518862 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -578.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908794 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.002 local terms energy: -156.271439 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.112 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -561.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126072 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -139.310761 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -46.178 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -519.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181364 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -132.750 Base-Backbone interact. energy: -0.574 local terms energy: -136.257590 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -486.313170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.717878 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.739 local terms energy: -125.833051 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -490.684988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.684988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703784 (E_RNA) where: Base-Base interactions energy: -365.842 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.162 local terms energy: -132.699603 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 8.019 (S_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: 177 Temperature: 0.900000 Total energy: -610.945259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.945259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308802 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.631 local terms energy: -166.576383 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.758082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070937 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.003 local terms energy: -163.544137 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -597.031085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249979 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.000 local terms energy: -166.635523 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.783 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -586.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895473 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.002 local terms energy: -162.952183 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -572.818663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103972 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.002 local terms energy: -143.535101 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -581.725207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411515 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.446 local terms energy: -150.912099 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -575.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470382 (E_RNA) where: Base-Base interactions energy: -419.845 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.624158 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -497.894175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366107 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.234 local terms energy: -124.120270 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -506.004257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.686927 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.705 local terms energy: -138.145942 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -475.714005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.714005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.599226 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.048 local terms energy: -115.284956 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.323109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425625 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.001 local terms energy: -164.198075 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -613.093816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.093816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.287919 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.006 local terms energy: -164.244990 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -596.741405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.741405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942978 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.002 local terms energy: -166.588923 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -588.228417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.374564 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.003 local terms energy: -155.690566 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.283 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -575.098893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872249 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.013 local terms energy: -159.647888 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -569.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488084 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.006 local terms energy: -156.723127 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -573.663533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896047 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.004 local terms energy: -149.192929 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -506.450675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673900 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.071 local terms energy: -135.761386 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -512.243437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.633858 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -140.243 Base-Backbone interact. energy: 3.206 local terms energy: -131.434976 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -496.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056642 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.020 local terms energy: -117.767757 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -40.166 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -612.265377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.265377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.357384 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.001 local terms energy: -167.912654 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -614.357403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.357403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.581239 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.000 local terms energy: -165.434185 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.015 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: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -603.384634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574918 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.158 local terms energy: -166.421161 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.950 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -592.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040640 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.002 local terms energy: -163.923757 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -579.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968021 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.003 local terms energy: -153.214601 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -574.602717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875284 (E_RNA) where: Base-Base interactions energy: -422.250 where: short stacking energy: -159.461 Base-Backbone interact. energy: 2.449 local terms energy: -155.073656 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -568.035005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116067 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.000 local terms energy: -144.963214 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.722 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -512.058130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.058130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.281311 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -144.067 Base-Backbone interact. energy: 1.933 local terms energy: -135.290267 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -496.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008132 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -144.041 Base-Backbone interact. energy: 1.145 local terms energy: -109.212192 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -494.740119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.740119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.339335 (E_RNA) where: Base-Base interactions energy: -366.628 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.003 local terms energy: -129.708357 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -42.285 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396157 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.001 local terms energy: -167.225960 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524951 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.125 local terms energy: -158.867990 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -597.736772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116042 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.001 local terms energy: -163.701833 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.237659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537017 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.002 local terms energy: -164.538724 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.924 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -570.826718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699919 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.620 local terms energy: -150.008797 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -581.963160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.155703 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.004 local terms energy: -154.654729 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.150 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: 180 Temperature: 1.200000 Total energy: -572.570022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.570022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703073 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.027 local terms energy: -145.260116 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -501.054564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.054564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.856069 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -137.789 Base-Backbone interact. energy: 0.006 local terms energy: -130.124224 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.802 (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: 180 Temperature: 1.300000 Total energy: -506.996108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.754461 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -133.269 Base-Backbone interact. energy: 0.337 local terms energy: -129.173164 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -466.556856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.556856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.957419 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.007 local terms energy: -112.358049 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.624804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.624804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.710408 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -174.634 Base-Backbone interact. energy: 0.774 local terms energy: -165.868172 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.021 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -600.747595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327648 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.085 local terms energy: -163.642626 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.892 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -598.448806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.701105 (E_RNA) where: Base-Base interactions energy: -440.755 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.238 local terms energy: -157.899024 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -579.781067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030886 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.005 local terms energy: -156.045033 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -590.936995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430815 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.021 local terms energy: -164.564002 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -586.404029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943141 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.000 local terms energy: -153.881815 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -571.509595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035922 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.007 local terms energy: -151.498108 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.694 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -487.373643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848250 (E_RNA) where: Base-Base interactions energy: -370.007 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.073 local terms energy: -122.768858 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 5.475 (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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -477.423998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.692786 (E_RNA) where: Base-Base interactions energy: -367.088 where: short stacking energy: -140.328 Base-Backbone interact. energy: 1.623 local terms energy: -114.547763 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -480.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.299581 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.128 local terms energy: -120.468861 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.309745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.309745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.466164 (E_RNA) where: Base-Base interactions energy: -446.491 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.041 local terms energy: -171.475539 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.540333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644871 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.004 local terms energy: -164.111722 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -586.570692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744716 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.004 local terms energy: -153.438370 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.557 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392949 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.001 local terms energy: -147.001249 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -50.389 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -567.554466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161291 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.009 local terms energy: -158.220731 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.470 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -575.775792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163104 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -141.161559 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -557.686798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.686798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.971997 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.054 local terms energy: -145.605147 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -488.880129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.880129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397370 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.006 local terms energy: -119.925028 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -40.348 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -483.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.479705 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -144.098 Base-Backbone interact. energy: 0.313 local terms energy: -111.129685 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -487.986695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938192 (E_RNA) where: Base-Base interactions energy: -359.294 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.138 local terms energy: -133.506513 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.557727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744134 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.000 local terms energy: -164.516569 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.402539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448637 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.578 local terms energy: -159.266639 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.129940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191944 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -169.077 Base-Backbone interact. energy: 5.902 local terms energy: -158.768619 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -581.835608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900879 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.001 local terms energy: -158.573008 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -571.213800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.507274 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.004 local terms energy: -148.701098 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -565.490586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615025 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -145.602900 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -582.670313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.165754 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.492 local terms energy: -153.908610 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -480.633268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.633268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189542 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.066 local terms energy: -123.018862 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -522.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309661 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.001 local terms energy: -133.443873 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -468.853090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.853090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.221061 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.342 local terms energy: -126.754225 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -605.977124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241799 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.000 local terms energy: -163.603752 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.724324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344359 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.006 local terms energy: -166.642213 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.045634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.045634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.293069 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.518001 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -593.334663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691164 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.181 local terms energy: -157.543017 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -52.575 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -577.531352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012428 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.041 local terms energy: -147.776264 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -578.438475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.438475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583703 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.003 local terms energy: -151.762633 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -568.528015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837523 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.175 local terms energy: -140.008864 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.786 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: 184 Temperature: 1.250000 Total energy: -491.404734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657669 (E_RNA) where: Base-Base interactions energy: -353.010 where: short stacking energy: -136.396 Base-Backbone interact. energy: 2.277 local terms energy: -144.924793 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -515.507561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634517 (E_RNA) where: Base-Base interactions energy: -380.521 where: short stacking energy: -142.147 Base-Backbone interact. energy: 0.378 local terms energy: -136.491242 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -458.565907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.565907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.345491 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.265 local terms energy: -127.222440 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 7.780 (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: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -600.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056394 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.004 local terms energy: -156.629146 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -51.682 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.624404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042575 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.000 local terms energy: -168.309348 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.133272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616652 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.627652 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.539 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: 185 Temperature: 1.050000 Total energy: -591.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.956970 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.013 local terms energy: -160.049832 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -589.152600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358468 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.240 local terms energy: -150.055660 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522342 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.575 local terms energy: -152.220434 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -566.220128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740101 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.003 local terms energy: -155.461712 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -574.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495735 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.004 local terms energy: -152.019724 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.221 (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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -493.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992444 (E_RNA) where: Base-Base interactions energy: -366.788 where: short stacking energy: -137.365 Base-Backbone interact. energy: 3.926 local terms energy: -132.130812 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -483.568011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094034 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.584 local terms energy: -119.010947 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -604.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869892 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.001 local terms energy: -160.312496 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -606.457678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.457678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.585243 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.002 local terms energy: -163.232099 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.502 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -584.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566348 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.173 local terms energy: -161.452735 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.637 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707357 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.000 local terms energy: -167.185021 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.797 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -587.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510653 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.042 local terms energy: -150.679748 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -573.380052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520051 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.006 local terms energy: -151.319213 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.929 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -571.224817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314349 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.005 local terms energy: -150.852858 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.090 (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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -560.150942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685764 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.001 local terms energy: -149.091054 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -516.547853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573749 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -147.067 Base-Backbone interact. energy: 0.745 local terms energy: -138.012565 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -485.417312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.417312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.871950 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -134.073 Base-Backbone interact. energy: 7.383 local terms energy: -142.017898 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -613.403856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603863 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.001 local terms energy: -170.728289 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.818030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987565 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.001 local terms energy: -153.118331 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -589.810440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.810440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235584 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -154.211083 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -47.181 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -585.626289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.626289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877292 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.005 local terms energy: -155.209008 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.481303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991912 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.181 local terms energy: -159.376147 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -571.262208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608534 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.005 local terms energy: -145.044054 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.901 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -572.566167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892212 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.001 local terms energy: -150.524469 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.703 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -550.220648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000480 (E_RNA) where: Base-Base interactions energy: -398.472 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.004 local terms energy: -152.523972 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -524.065587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.065587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242485 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -141.002 Base-Backbone interact. energy: -2.415 local terms energy: -132.418232 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -490.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578137 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -137.137 Base-Backbone interact. energy: 5.617 local terms energy: -137.678372 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136246 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.122 local terms energy: -168.476662 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -609.746338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.746338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967388 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.002 local terms energy: -168.510639 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -593.942913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414416 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.001 local terms energy: -159.036882 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -582.439744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797962 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.003 local terms energy: -155.694049 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -583.191164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510865 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.032 local terms energy: -145.922616 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -581.265942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707651 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.004 local terms energy: -156.340772 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.542311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665432 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.006 local terms energy: -152.597785 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -558.419449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.419449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325495 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.335 local terms energy: -144.209654 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -45.895 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -509.690037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841259 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.253 local terms energy: -133.914075 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -525.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991669 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -147.318 Base-Backbone interact. energy: -1.202 local terms energy: -131.075112 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.779516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.779516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.963599 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -167.288414 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -599.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693715 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.005 local terms energy: -162.027036 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -602.245670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372963 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.001 local terms energy: -159.425752 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.127 (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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -584.171776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300730 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.005 local terms energy: -150.064268 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -583.670626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.670626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760232 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.239 local terms energy: -155.674426 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -581.537454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943052 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.000 local terms energy: -158.761680 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.216 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -579.140199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.616718 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -156.476764 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606609 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -158.505 Base-Backbone interact. energy: 0.949 local terms energy: -146.647877 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -482.137530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021111 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.953 local terms energy: -142.057591 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -527.432193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085026 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.846 local terms energy: -131.734834 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -9.921 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -42.914 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -607.251703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.251703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386031 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.002 local terms energy: -166.432853 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.136 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -608.069192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400360 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.042 local terms energy: -168.286524 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -597.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357851 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.260499 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.208391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365760 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.043 local terms energy: -152.430594 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.718620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880447 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.183190 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.989 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: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.501163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015262 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.010 local terms energy: -142.995463 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -577.964361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.964361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.250775 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.009 local terms energy: -154.453461 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -563.298400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202915 (E_RNA) where: Base-Base interactions energy: -412.553 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.317 local terms energy: -151.333456 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -482.790802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.790802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908641 (E_RNA) where: Base-Base interactions energy: -357.939 where: short stacking energy: -138.380 Base-Backbone interact. energy: 1.255 local terms energy: -130.224998 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -464.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.688606 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.373 local terms energy: -125.412714 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -611.161675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.398932 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.123 local terms energy: -162.466282 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -607.131345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309777 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.002 local terms energy: -159.044433 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -592.798731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846755 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.002 local terms energy: -151.213415 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -587.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416707 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.043 local terms energy: -159.229509 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -580.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393937 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -164.757 Base-Backbone interact. energy: 0.416 local terms energy: -157.327858 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -571.803492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974240 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.004 local terms energy: -150.339680 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -560.611739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940376 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.011 local terms energy: -142.752832 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.931 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -562.326883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.326883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394869 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.005 local terms energy: -141.790396 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.786 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -485.888739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.201071 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -138.232 Base-Backbone interact. energy: -0.142 local terms energy: -126.073895 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -534.653420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.520539 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.070 local terms energy: -146.644069 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.003949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139517 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.000 local terms energy: -164.159475 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.038 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: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.974215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058434 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.167 local terms energy: -169.077804 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.769567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891611 (E_RNA) where: Base-Base interactions energy: -448.420 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -153.471118 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -50.878 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.096136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.096136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523172 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.004 local terms energy: -156.737209 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -585.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853329 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.001 local terms energy: -154.965607 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.261 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: 192 Temperature: 1.150000 Total energy: -585.594109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833732 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.212 local terms energy: -164.145160 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -562.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739483 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.011 local terms energy: -145.790122 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -50.077 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -566.085548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421595 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -157.443 Base-Backbone interact. energy: 1.537 local terms energy: -155.852483 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -49.310 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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -557.776221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111008 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.082 local terms energy: -135.936257 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -459.496460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.829139 (E_RNA) where: Base-Base interactions energy: -349.006 where: short stacking energy: -123.995 Base-Backbone interact. energy: 1.029 local terms energy: -118.460607 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -614.485389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.485389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.697280 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -175.611 Base-Backbone interact. energy: -0.000 local terms energy: -168.941127 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.767613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958009 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.047 local terms energy: -173.175245 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -603.919212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.919212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111535 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.289 local terms energy: -160.635150 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -590.118341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234223 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.002 local terms energy: -158.239776 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.080996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.080996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.206427 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.023 local terms energy: -157.040017 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -581.707162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.707162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993770 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.291 local terms energy: -154.813290 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660972 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.129 local terms energy: -153.826743 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -569.262438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747853 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -145.746139 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -531.195465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465372 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -148.676 Base-Backbone interact. energy: -0.028 local terms energy: -140.639213 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -434.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.171653 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.005 local terms energy: -117.877103 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -34.587 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.196592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218249 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.000 local terms energy: -166.523778 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.853 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -602.366857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476319 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.003 local terms energy: -159.501986 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -600.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553963 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.042 local terms energy: -169.454842 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -597.699328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808625 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.004 local terms energy: -160.937653 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -589.091675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.091675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235354 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.002 local terms energy: -162.850932 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -572.224251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513037 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.162 local terms energy: -149.746935 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -572.139177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496681 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.002 local terms energy: -153.019423 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.645 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -555.275254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658643 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.021 local terms energy: -149.140821 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.228 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -531.743412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.743412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188803 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -149.258 Base-Backbone interact. energy: 0.336 local terms energy: -146.604691 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -472.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501484 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.282 local terms energy: -122.657568 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439960 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.378707 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.450667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481794 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.008 local terms energy: -165.928587 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -586.678662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815125 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -168.498 Base-Backbone interact. energy: 0.932 local terms energy: -150.356439 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -50.232 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -594.281151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410411 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.001 local terms energy: -164.296865 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -585.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.622575 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.001 local terms energy: -160.066640 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -568.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631027 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.003 local terms energy: -153.633400 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -570.598400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795558 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.003 local terms energy: -155.896040 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.967 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -552.187691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395909 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.002 local terms energy: -134.887155 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -520.310574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991922 (E_RNA) where: Base-Base interactions energy: -387.129 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.005 local terms energy: -134.615311 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -518.655880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.655880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539677 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.016 local terms energy: -134.252816 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -41.434 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.303413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.303413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.343185 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.113605 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.535695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039963 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -175.528 Base-Backbone interact. energy: -0.002 local terms energy: -158.470737 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.633 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -602.998090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.083492 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.290 local terms energy: -163.699939 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.774639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051115 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.041 local terms energy: -153.167798 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395063 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.003 local terms energy: -146.285059 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.525394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879715 (E_RNA) where: Base-Base interactions energy: -425.479 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.004 local terms energy: -144.397471 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -585.559127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877646 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.000 local terms energy: -154.798002 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.960 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -555.602215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790372 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.004 local terms energy: -146.387129 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -543.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376611 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.125 local terms energy: -122.892817 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -536.523618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715273 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.289 local terms energy: -135.455296 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -46.857 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.998415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143925 (E_RNA) where: Base-Base interactions energy: -446.559 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.041 local terms energy: -161.543660 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.366390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.366390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763499 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.012 local terms energy: -164.641457 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -597.922069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807114 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.478 local terms energy: -164.866632 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.824 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -596.233743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259532 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.008 local terms energy: -154.691193 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -592.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009589 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.006 local terms energy: -162.491807 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.917 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -592.784509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282898 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.000 local terms energy: -159.631950 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -573.350790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731601 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.002 local terms energy: -153.927100 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -540.137094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176747 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.003 local terms energy: -142.449027 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -551.529466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704201 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.003 local terms energy: -131.535988 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.397 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -526.947213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.221661 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.624 local terms energy: -126.753559 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -47.281 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -602.522399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686085 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -167.281 Base-Backbone interact. energy: 2.081 local terms energy: -160.906298 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.660476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.660476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432770 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.008 local terms energy: -158.722437 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.639 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: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -601.430902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547930 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -166.751371 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.295 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.712086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247480 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.000 local terms energy: -157.546717 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.708 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -596.434513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.867960 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.000 local terms energy: -166.983702 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -562.299278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559962 (E_RNA) where: Base-Base interactions energy: -424.620 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.005 local terms energy: -138.339539 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -554.883640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.322710 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.004 local terms energy: -140.383392 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.439 (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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -542.993480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480416 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.006 local terms energy: -133.363650 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -555.611544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.611544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073275 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.001 local terms energy: -143.584804 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -558.128997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458037 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.016 local terms energy: -145.671342 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -604.081263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195959 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.005 local terms energy: -163.169957 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -51.828 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.639131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719442 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.003 local terms energy: -162.745415 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.453498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965880 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.055787 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -596.163594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.163594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549543 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.470913 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693030 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.002 local terms energy: -149.279268 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -561.629272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839588 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.008 local terms energy: -138.409115 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -564.602370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172169 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.088 local terms energy: -143.706706 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -49.258 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -556.534775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133803 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.006 local terms energy: -143.153817 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -49.979 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -540.633539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062898 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.255 local terms energy: -134.711839 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.605 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -536.306389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.851739 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.001 local terms energy: -133.351036 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -47.522 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.567291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.567291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649626 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.327457 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -49.467 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -597.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.421599 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -176.800 Base-Backbone interact. energy: -0.013 local terms energy: -145.756607 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -602.068116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271569 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -162.555775 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -597.021055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267833 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.172 local terms energy: -157.334655 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.323 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -576.771196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.771196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416507 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.303 local terms energy: -159.884433 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -584.026367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418186 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.124 local terms energy: -151.954649 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -564.995496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154246 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -159.914 Base-Backbone interact. energy: 0.698 local terms energy: -137.202581 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -556.366697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705816 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.052 local terms energy: -134.956931 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -552.469919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954248 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.576 local terms energy: -138.987231 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -543.414951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846281 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.002 local terms energy: -133.158796 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -47.463 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: 201 Temperature: 0.900000 Total energy: -612.081366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.081366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328150 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.002 local terms energy: -168.575131 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -49.501 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.111425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569930 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.000 local terms energy: -164.166028 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.964 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -592.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.005872 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.983557 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -601.569779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.569779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074783 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.001 local terms energy: -168.746628 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.767 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -581.467837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.050107 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.000 local terms energy: -158.234176 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.373 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: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -561.351218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745242 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.050 local terms energy: -139.185379 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -568.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595831 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -151.447 Base-Backbone interact. energy: 0.799 local terms energy: -152.105347 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -560.009951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560931 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.002 local terms energy: -150.609137 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -553.527067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.841485 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.093 local terms energy: -140.651341 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.665 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -547.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021883 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.011 local terms energy: -134.688115 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -46.252 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -608.083769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140102 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.075 local terms energy: -158.611915 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -609.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.753774 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -167.348077 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.369 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -593.569032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820559 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.123 local terms energy: -161.404637 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.218 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.029339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126274 (E_RNA) where: Base-Base interactions energy: -432.006 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.124 local terms energy: -162.996192 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -582.109324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532179 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.228 local terms energy: -159.709165 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -566.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837691 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.167 local terms energy: -146.762957 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -47.969 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.483656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820515 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.001 local terms energy: -148.822621 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.410 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -561.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747307 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.001 local terms energy: -148.959845 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.156 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -577.797243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173409 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.000 local terms energy: -156.129980 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -553.592205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747976 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.001 local terms energy: -143.192260 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.774644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.774644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.793652 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.008 local terms energy: -174.725819 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -605.177432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428902 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.000 local terms energy: -164.265249 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -605.179128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.179128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392700 (E_RNA) where: Base-Base interactions energy: -445.927 where: short stacking energy: -171.911 Base-Backbone interact. energy: 0.080 local terms energy: -159.545469 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -592.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567049 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -157.961397 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.598 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: 203 Temperature: 1.100000 Total energy: -578.949670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142296 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.002 local terms energy: -151.210424 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -575.885818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991271 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -152.465874 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.435078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763216 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.003 local terms energy: -147.966298 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -577.579168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676622 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.002 local terms energy: -147.144998 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -552.613980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.613980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925950 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.017 local terms energy: -143.314705 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -535.185108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768698 (E_RNA) where: Base-Base interactions energy: -405.950 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.051 local terms energy: -129.767726 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -47.742 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -602.826764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.826764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952592 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.367 local terms energy: -163.445325 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -603.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381694 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.002 local terms energy: -165.571992 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -51.156 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: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.517017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.517017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766208 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.767967 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803219 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.000 local terms energy: -160.568494 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.218410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700954 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.243 local terms energy: -159.375505 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -577.966889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558629 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.810851 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.179970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053201 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.008 local terms energy: -162.242969 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -555.138679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.138679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413723 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.416 local terms energy: -143.882588 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -45.030 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: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -550.487325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.487325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943803 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.054 local terms energy: -138.492694 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -533.440514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.440514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663465 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.006 local terms energy: -125.350992 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.128 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: 205 Temperature: 0.900000 Total energy: -609.261933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.328827 (E_RNA) where: Base-Base interactions energy: -446.794 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.005 local terms energy: -162.529566 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.258 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -609.588271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834308 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.256 local terms energy: -172.887467 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.983689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263722 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.042 local terms energy: -153.282867 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -594.926053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285323 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.001 local terms energy: -160.139600 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.492268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.985984 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.281 local terms energy: -149.151997 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -575.008431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124974 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.006 local terms energy: -151.178779 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -569.339148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.339148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590220 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -151.812042 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.305095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819686 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -137.346018 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -573.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152610 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -154.315398 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -534.609417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.609417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.064596 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.127 local terms energy: -129.728379 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -614.716208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.716208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.822741 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.001 local terms energy: -168.890916 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -604.649362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.092604 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.589 local terms energy: -162.649691 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.759802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.180602 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.936575 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -593.242965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276322 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.042 local terms energy: -161.594632 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.031 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -578.249844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.249844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312718 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.001 local terms energy: -150.273387 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -571.429779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661211 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.280 local terms energy: -147.035706 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.803 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -578.395418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547849 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.003 local terms energy: -149.130078 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -563.880365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404969 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.159 local terms energy: -150.966606 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.525 (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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -554.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111086 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.003 local terms energy: -139.185962 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -548.482318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465772 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.002 local terms energy: -134.470674 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -612.485639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.740255 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.020 local terms energy: -169.398844 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -606.844813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.114067 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.000 local terms energy: -170.043576 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -608.397096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695000 (E_RNA) where: Base-Base interactions energy: -443.259 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.434712 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -580.410169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973995 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.004 local terms energy: -144.829241 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.823 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355835 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.005 local terms energy: -157.755076 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.853 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -582.406681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472358 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.000 local terms energy: -154.366998 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.316 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -572.444955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740835 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.000 local terms energy: -152.696354 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -558.711987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846466 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.018 local terms energy: -139.536691 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -560.992893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194899 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.000 local terms energy: -146.288196 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -547.063786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.792244 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.013 local terms energy: -129.743366 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123246 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -175.814 Base-Backbone interact. energy: -0.000 local terms energy: -162.790730 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.124 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -604.592149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061620 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.000 local terms energy: -168.725198 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -599.691702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941248 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.000 local terms energy: -163.963032 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.083 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -590.587929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742485 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.575 local terms energy: -149.290414 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -583.374323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660544 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.000 local terms energy: -152.784773 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -580.240024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325127 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.025 local terms energy: -148.978351 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.140 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: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -579.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611712 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.009 local terms energy: -160.067703 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.283 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -554.979428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.341316 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.019 local terms energy: -145.454265 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.782 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -567.024950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524970 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.002 local terms energy: -148.525943 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -47.711 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -553.818603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885192 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.007 local terms energy: -140.092929 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -45.794 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -617.321782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.321782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.371392 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.001 local terms energy: -166.885366 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -607.573626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.573626 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.878815 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -599.240050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495742 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.002 local terms energy: -155.211110 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -595.453625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534284 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.006 local terms energy: -160.071621 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.028976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354695 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -158.959 Base-Backbone interact. energy: 0.018 local terms energy: -149.509386 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -579.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452821 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.007 local terms energy: -157.908735 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.911 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -575.785949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988970 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.158 local terms energy: -142.601055 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -48.921 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -565.081009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341822 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.102 local terms energy: -139.923415 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -47.391 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: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -545.397652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876929 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -163.839 Base-Backbone interact. energy: 0.716 local terms energy: -133.015010 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -544.116741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587165 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.010 local terms energy: -137.583100 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -614.472074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.472074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.633879 (E_RNA) where: Base-Base interactions energy: -454.805 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.000 local terms energy: -159.844650 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.782226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926699 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.166 local terms energy: -171.825781 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.233836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.233836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501664 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -147.570214 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -589.197414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785131 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.006 local terms energy: -154.961438 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -49.516 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -588.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828919 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.017 local terms energy: -153.866683 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -570.074406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358460 (E_RNA) where: Base-Base interactions energy: -423.664 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.042 local terms energy: -146.652237 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -575.153722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.153722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352574 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.049 local terms energy: -151.934494 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -559.368619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.368619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526178 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.009 local terms energy: -145.648026 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -568.707680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102914 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.173 local terms energy: -148.578004 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -50.049 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -557.313517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.918512 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.156 local terms energy: -140.970589 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.865 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -614.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.043467 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.000 local terms energy: -166.619669 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.344220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.624172 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.000 local terms energy: -160.091958 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.222 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -596.805173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014633 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.004 local terms energy: -151.637749 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.664309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.770835 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.042 local terms energy: -155.155132 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.700963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324204 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.002 local terms energy: -149.048283 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -47.388 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -575.198340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.198340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395522 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -151.816036 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -571.356603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.447610 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.012 local terms energy: -151.673134 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -560.894401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571749 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.001 local terms energy: -157.431021 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -568.635625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046179 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.243 local terms energy: -152.167956 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -557.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608188 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.011 local terms energy: -143.736005 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -46.808 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.532242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.532242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846796 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -177.523 Base-Backbone interact. energy: -0.001 local terms energy: -161.959312 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -606.266994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405794 (E_RNA) where: Base-Base interactions energy: -441.446 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.000 local terms energy: -165.508485 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.994 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951440 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.003 local terms energy: -172.191074 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.027287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343144 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.905779 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -584.007048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246416 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.216 local terms energy: -150.772256 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.842 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -578.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767478 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.043 local terms energy: -159.505934 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -52.095 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -566.960201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272808 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.014 local terms energy: -148.194719 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.424 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -564.055086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.055086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162203 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.006 local terms energy: -149.878271 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.002 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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -554.013179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783838 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.002 local terms energy: -140.858151 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.369 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -554.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.338945 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.317 local terms energy: -133.183927 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.971 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: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -612.318791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609635 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.002 local terms energy: -168.575302 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -590.320443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444306 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.001 local terms energy: -159.532444 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -596.577877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743577 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.868336 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -597.275100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537852 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.000 local terms energy: -155.700858 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.850 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.323260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.398961 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.001 local terms energy: -145.828398 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.959944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539666 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.466561 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -571.719828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208710 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.004 local terms energy: -149.018041 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -561.226235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.507574 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.008 local terms energy: -162.077965 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.177 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -566.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594636 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -161.655 Base-Backbone interact. energy: 0.029 local terms energy: -151.884538 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -556.568233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697716 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.000 local terms energy: -149.904187 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -609.468897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689931 (E_RNA) where: Base-Base interactions energy: -436.867 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.000 local terms energy: -173.065198 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -597.004450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.004450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.188325 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.122 local terms energy: -169.530284 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -597.898950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339596 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.005 local terms energy: -169.262988 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.205492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315808 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.001 local terms energy: -150.732752 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -581.706578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867190 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.292 local terms energy: -155.026052 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -578.974156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.974156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569493 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.007 local terms energy: -155.340064 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -577.527195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.695847 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.010 local terms energy: -144.747235 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.559 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -556.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201337 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.002 local terms energy: -136.189556 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -568.061793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330629 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -151.409332 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.458 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -540.702375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.702375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022678 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.005 local terms energy: -124.351754 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.730 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: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078973 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -175.222 Base-Backbone interact. energy: 0.073 local terms energy: -152.225818 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -604.893529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.893529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057460 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.003 local terms energy: -164.149012 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -51.289 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -582.456044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884914 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.011 local terms energy: -154.585787 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -597.114993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169868 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.003 local terms energy: -157.698532 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.485 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.720442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082408 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -143.462200 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -46.755 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: 215 Temperature: 1.150000 Total energy: -569.010120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.306274 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -151.182031 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.296 (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: 215 Temperature: 1.200000 Total energy: -561.663839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266158 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.715 local terms energy: -150.077965 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -574.347408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679154 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.280 local terms energy: -153.571231 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.594 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -538.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186166 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -148.057 Base-Backbone interact. energy: 0.515 local terms energy: -149.525437 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -565.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957692 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.300672 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -609.373430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600931 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -173.945 Base-Backbone interact. energy: -0.000 local terms energy: -163.262199 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.772943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778676 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.004 local terms energy: -157.833572 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -583.922680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976084 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.641767 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -587.403601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380115 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.588 local terms energy: -150.545928 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.789 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -570.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182978 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.007 local terms energy: -150.899465 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -567.137679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383852 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.003 local terms energy: -149.727014 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.409010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.409010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486406 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.001 local terms energy: -142.397614 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.155 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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -566.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025884 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -142.753986 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -564.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.922394 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.002 local terms energy: -153.055557 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.867 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -528.976103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.278672 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.007 local terms energy: -128.897918 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -47.254 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: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -609.184524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286863 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.000 local terms energy: -169.130978 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.425 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: 217 Temperature: 0.950000 Total energy: -593.440083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652780 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -159.415790 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.412 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.738368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916572 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.830032 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -49.155 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: 217 Temperature: 1.050000 Total energy: -592.295387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532183 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.002 local terms energy: -162.299500 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.832 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.742507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159992 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.004 local terms energy: -148.259667 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -578.505052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.505052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590673 (E_RNA) where: Base-Base interactions energy: -432.292 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.005 local terms energy: -146.293901 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -46.199 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -569.698771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814201 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.001 local terms energy: -146.900832 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -566.068259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.354118 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.002 local terms energy: -146.780418 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.208 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: 217 Temperature: 1.300000 Total energy: -557.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235925 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -158.768 Base-Backbone interact. energy: 0.602 local terms energy: -149.187129 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.478 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -542.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643115 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -150.922 Base-Backbone interact. energy: -0.042 local terms energy: -141.084662 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -601.361299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464370 (E_RNA) where: Base-Base interactions energy: -445.028 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.003 local terms energy: -156.433951 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -604.133926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305653 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.000 local terms energy: -162.512094 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -597.689510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805523 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.123661 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.257 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -591.724667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886485 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.001 local terms energy: -159.659487 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -579.988041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360434 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.213 local terms energy: -155.617483 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -50.605 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -577.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137879 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.005 local terms energy: -147.306238 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -570.317920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.672392 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.002 local terms energy: -143.116378 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -559.331775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587361 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.003 local terms energy: -144.642489 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.032 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -557.698901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894450 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.145 local terms energy: -138.723183 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -539.616480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.616480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.107771 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.066 local terms energy: -146.716420 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -45.278 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -605.545188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570413 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.004 local terms energy: -161.177847 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.486 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620276 (E_RNA) where: Base-Base interactions energy: -443.982 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.637736 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -603.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090215 (E_RNA) where: Base-Base interactions energy: -439.392 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.076 local terms energy: -163.622323 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -49.964 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -585.175655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418806 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.001 local terms energy: -154.672280 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.176730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256967 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.266241 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -579.254859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529731 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -161.738584 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -560.461607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.543416 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.298 local terms energy: -139.576101 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -564.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536011 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.008 local terms energy: -143.130463 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -557.803701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181738 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.204 local terms energy: -157.371445 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.916 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -550.812684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639102 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.000 local terms energy: -145.570718 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.999861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.999861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218289 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.002 local terms energy: -166.292979 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.257 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.151136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286678 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.000 local terms energy: -160.120004 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.178 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -585.704218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018165 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.002 local terms energy: -152.215336 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.671 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -595.929108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162117 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.011 local terms energy: -159.665744 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.422915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588911 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.211 local terms energy: -154.616465 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.606 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.276662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656284 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.123 local terms energy: -151.954465 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.322580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.874869 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.002 local terms energy: -146.304430 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.745 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -550.887201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.238139 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.033 local terms energy: -137.276767 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -569.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070613 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.002 local terms energy: -145.214252 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -542.313260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749813 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.041 local terms energy: -138.320387 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -615.599450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.599450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.939683 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -176.605 Base-Backbone interact. energy: -0.001 local terms energy: -167.083275 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.227248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409587 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.244 local terms energy: -157.638025 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.788632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043867 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.003 local terms energy: -155.191992 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.621 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.494491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649287 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.002 local terms energy: -154.670233 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.709211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837000 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -153.286920 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -575.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907130 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -154.525860 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -563.035053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708870 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -139.546622 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -571.744990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112198 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.211 local terms energy: -149.437038 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -554.344897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504094 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.004 local terms energy: -143.091924 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -51.069 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -545.003399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393519 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.579 local terms energy: -132.903052 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -46.489 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.020452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.020452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318739 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -174.232 Base-Backbone interact. energy: 0.272 local terms energy: -160.994163 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.788 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: 222 Temperature: 0.950000 Total energy: -599.300766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546919 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.002 local terms energy: -165.867679 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.246 (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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898717 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.002 local terms energy: -157.214124 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.611594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.611594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.218146 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.895 local terms energy: -165.677651 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -49.252 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -590.928417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.358696 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.041 local terms energy: -163.917865 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -572.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.691612 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.000 local terms energy: -147.923263 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -46.340 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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -573.700206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758763 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.001 local terms energy: -146.631344 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.791 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -551.584944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699072 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.115480 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -560.160755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752873 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.001 local terms energy: -147.125037 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -548.611387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748065 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.078 local terms energy: -144.879972 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.223559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.223559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371359 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.061 local terms energy: -164.592630 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.903 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -610.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.848740 (E_RNA) where: Base-Base interactions energy: -448.684 where: short stacking energy: -176.043 Base-Backbone interact. energy: -0.000 local terms energy: -162.164071 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -597.972350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.096051 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.002 local terms energy: -160.451995 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -592.150805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508268 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.001 local terms energy: -149.763261 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -577.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500842 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.001 local terms energy: -150.061386 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -588.312796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483280 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.018 local terms energy: -155.718098 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -570.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460068 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.759893 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -47.576 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -564.892199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355386 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.002 local terms energy: -148.493291 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -551.172712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679659 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.021 local terms energy: -133.443887 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -534.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.501442 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.006 local terms energy: -132.349216 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.128104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.531730 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.034 local terms energy: -163.923816 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -604.417220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701505 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.884853 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -596.523813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772033 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.122 local terms energy: -150.816347 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932666 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.542734 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -576.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567679 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.042 local terms energy: -143.876661 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -584.502803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845846 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.003 local terms energy: -153.969987 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -558.763830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272568 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.129 local terms energy: -145.091481 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -586.241854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571260 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -166.970922 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -536.319595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.319595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843063 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.270 local terms energy: -127.390997 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -538.916299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.311664 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.155 local terms energy: -133.144977 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -615.144633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.144633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.246915 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.003 local terms energy: -174.624449 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.803 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -598.074467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.461910 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.000 local terms energy: -164.133163 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -591.611800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740480 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.003 local terms energy: -158.550338 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -592.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964746 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.239 local terms energy: -155.624135 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -588.337296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459908 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.239 local terms energy: -153.499167 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -579.526398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805533 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.004 local terms energy: -157.573944 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.903767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361855 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.014 local terms energy: -143.485395 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.458 (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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -573.776188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.091219 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.003 local terms energy: -147.611906 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -547.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611001 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.051 local terms energy: -128.154146 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -552.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.823841 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.001 local terms energy: -149.820315 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.336247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429880 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.000 local terms energy: -161.029220 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.794086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941270 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.365555 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -600.109604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413439 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.002 local terms energy: -161.304620 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -585.471453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.725539 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.000 local terms energy: -152.398602 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -590.647370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186695 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -158.163554 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -584.751419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209319 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.000 local terms energy: -160.814409 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.101 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: 226 Temperature: 1.200000 Total energy: -571.319616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791389 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -147.427933 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -548.634907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890492 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.642 local terms energy: -137.780686 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -555.251968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.848805 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.002 local terms energy: -144.605493 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -534.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.406312 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.001 local terms energy: -130.115111 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -46.317 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: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.558129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677336 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.000 local terms energy: -168.018906 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -606.504397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760323 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.002 local terms energy: -168.868493 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.441 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: 227 Temperature: 1.000000 Total energy: -601.407844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788388 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.124 local terms energy: -163.151770 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -586.015197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232667 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.000 local terms energy: -162.536541 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -580.718392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832134 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.606992 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -571.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436450 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -157.907 Base-Backbone interact. energy: 0.490 local terms energy: -148.167450 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -48.524 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: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -580.482936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671281 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.173 local terms energy: -158.802441 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.162 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -578.978426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270420 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -151.967004 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.409 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -546.874487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.246389 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -150.112 Base-Backbone interact. energy: -0.014 local terms energy: -142.949991 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.520 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: 227 Temperature: 1.350000 Total energy: -546.871672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234531 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.004 local terms energy: -132.457981 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638242 (E_RNA) where: Base-Base interactions energy: -449.155 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.002 local terms energy: -162.481456 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -593.727712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917445 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.672014 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -581.376877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823747 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.238 local terms energy: -156.380503 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -591.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202445 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.002 local terms energy: -156.065201 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.481580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739617 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.003 local terms energy: -154.835480 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.237 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149351 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.008 local terms energy: -146.036638 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -50.982 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: 228 Temperature: 1.200000 Total energy: -572.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.073128 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -140.494206 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -50.040 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -569.214901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554587 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.003 local terms energy: -146.737133 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.832 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -555.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313049 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.005 local terms energy: -147.148540 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -541.734264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.734264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310591 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.298 local terms energy: -144.020987 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -45.911 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -615.602823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635409 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.003 local terms energy: -169.566689 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952959 (E_RNA) where: Base-Base interactions energy: -442.765 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.003 local terms energy: -155.185560 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.078 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -584.214859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760390 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.588 local terms energy: -152.508293 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -582.464314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814660 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.172 local terms energy: -154.923600 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -577.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114380 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.000 local terms energy: -154.581665 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -569.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564544 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.042 local terms energy: -149.964568 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -576.333775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871545 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.004 local terms energy: -154.702451 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -551.514453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780582 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -153.044 Base-Backbone interact. energy: 0.035 local terms energy: -147.639860 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -46.870 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -552.957260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.957260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038170 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.003 local terms energy: -137.784523 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -50.213 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -535.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.124824 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.003 local terms energy: -133.538936 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -610.456529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.456529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.974500 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.000 local terms energy: -167.643125 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.861 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: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -592.583306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893963 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -164.734142 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -596.907712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108222 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.005 local terms energy: -158.886889 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.855859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034548 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.000 local terms energy: -154.637254 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -580.245650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.484504 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -169.828 Base-Backbone interact. energy: -1.002 local terms energy: -147.789061 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -577.794175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.794175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305913 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.123 local terms energy: -150.839153 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -560.269505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462876 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.000 local terms energy: -141.159904 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.700 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -562.070643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424347 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.123 local terms energy: -136.368320 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -541.765946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.356585 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.000 local terms energy: -133.640541 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -525.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.145136 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.046 local terms energy: -148.511385 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -616.164184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.164184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.464175 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.001 local terms energy: -171.369129 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -604.900331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171932 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.207 local terms energy: -173.031970 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -606.510262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674242 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.041 local terms energy: -159.118046 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.491 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -584.929410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178309 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.476185 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.415144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708687 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.001 local terms energy: -147.245811 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.866 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -583.739670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213990 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.000 local terms energy: -161.008991 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.856899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194022 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.017 local terms energy: -140.068419 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.006 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -565.518004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.518004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989572 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.001 local terms energy: -157.239139 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.717 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -548.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.774164 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.005 local terms energy: -131.540139 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -543.906477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.906477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401393 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.022 local terms energy: -142.719612 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.415 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -624.160570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.160570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.170719 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.002 local terms energy: -172.829910 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.228 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -604.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170334 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.003 local terms energy: -161.479697 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.451238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675605 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.082 local terms energy: -163.151317 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -51.068 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -586.787633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060660 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.437 local terms energy: -163.183356 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -591.921192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294861 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.000 local terms energy: -154.246582 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -577.895433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.082785 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -152.081786 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -50.380 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -572.700388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.700388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825295 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.053 local terms energy: -149.610297 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.757 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: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -565.336525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.805291 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.061 local terms energy: -143.607821 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -544.043623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.644306 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.004 local terms energy: -135.473423 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -45.011 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -529.557124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.557124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898344 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.009 local terms energy: -134.646283 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.357 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: 233 Temperature: 0.900000 Total energy: -609.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249971 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.002 local terms energy: -170.661886 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.043675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321834 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.157 local terms energy: -163.445086 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.414770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552840 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -149.154736 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.672 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: 233 Temperature: 1.050000 Total energy: -597.752614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812140 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.468745 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -578.347957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858660 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.003 local terms energy: -155.653447 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -585.342110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790312 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.239 local terms energy: -159.907711 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -572.028154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339849 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.005 local terms energy: -158.957628 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.631 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -567.379339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977509 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -137.342247 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -48.896 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -549.687403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004710 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.003 local terms energy: -141.554205 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -536.427989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.799506 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -126.085437 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -49.086 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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.384779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.384779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.524421 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.002 local terms energy: -167.794432 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.464106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670382 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -173.633 Base-Backbone interact. energy: -0.002 local terms energy: -160.382912 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.204 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -597.792867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025069 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.047 local terms energy: -157.845917 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -50.623 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -581.803451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287478 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.031 local terms energy: -154.626723 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -51.155 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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -588.433847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542839 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.002 local terms energy: -158.384743 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -583.311037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853210 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.020 local terms energy: -157.449974 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -570.389589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574317 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.211 local terms energy: -155.831180 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -557.149303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.149303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428060 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.004 local terms energy: -143.323616 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -542.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.591336 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.002 local terms energy: -127.010691 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -540.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.735941 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.005 local terms energy: -133.208145 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.252020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500314 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.042 local terms energy: -164.752040 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.880 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.875664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.875664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930912 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -163.530727 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -598.385726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651406 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.000 local terms energy: -160.187443 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -596.116503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302669 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.002 local terms energy: -163.017585 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -574.486565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622036 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.132 local terms energy: -149.294297 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765291 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.298 local terms energy: -154.404175 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.479 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -571.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.846953 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -153.015510 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -558.621070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917574 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.000 local terms energy: -153.081448 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -549.854444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495694 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -161.684 Base-Backbone interact. energy: 0.575 local terms energy: -133.864686 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -48.257 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -549.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295084 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.001 local terms energy: -140.415358 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -50.456 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: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -613.467038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525093 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -166.154961 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -609.704651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961496 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.650 local terms energy: -172.044487 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.963 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: 236 Temperature: 1.000000 Total energy: -586.322990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434585 (E_RNA) where: Base-Base interactions energy: -444.731 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -141.701802 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -588.685172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076480 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.163 local terms energy: -158.995160 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.721 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -572.130487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421078 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.004 local terms energy: -155.517586 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -582.164110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339277 (E_RNA) where: Base-Base interactions energy: -433.886 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.006 local terms energy: -148.447178 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -562.148508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838449 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.419352 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -565.773646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750722 (E_RNA) where: Base-Base interactions energy: -422.837 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.289 local terms energy: -143.624782 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -555.629446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263150 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -142.256333 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -543.207764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450134 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.014 local terms energy: -142.767582 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.890 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: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -610.039790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.039790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.136153 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.972360 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.661327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.734960 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.591 local terms energy: -164.238032 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.532 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: 237 Temperature: 1.000000 Total energy: -591.698802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064042 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.001 local terms energy: -165.144557 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.688 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -596.465452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666822 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.156 local terms energy: -164.614698 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -590.221233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622024 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.001 local terms energy: -155.599174 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.864 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -580.299920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473239 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.010 local terms energy: -153.058014 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.574921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658762 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.012 local terms energy: -139.349405 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -564.387874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.387874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801656 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.211 local terms energy: -142.145895 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -559.714153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889659 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.000 local terms energy: -132.911631 where: bonds (distance) C4'-P energy: -5.267 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.210 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -551.587729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010482 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.150 local terms energy: -139.319067 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.222168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448174 (E_RNA) where: Base-Base interactions energy: -449.804 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.042 local terms energy: -160.602298 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.902 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643845 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.003 local terms energy: -168.164274 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -600.260319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889255 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.000 local terms energy: -162.831100 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -49.576 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -600.869751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.869751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202706 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.000 local terms energy: -158.498214 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.656 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.424238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707265 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.212693 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -46.701 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -573.576861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961067 (E_RNA) where: Base-Base interactions energy: -420.902 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.002 local terms energy: -153.057681 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -571.448714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.448714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600903 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -144.723554 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -550.321833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881939 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -164.114 Base-Backbone interact. energy: 0.148 local terms energy: -136.845530 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -558.772808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872618 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.229 local terms energy: -142.112018 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.829 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -549.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773878 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -161.538 Base-Backbone interact. energy: 0.242 local terms energy: -145.113348 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -606.053074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763274 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.781742 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.120 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: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -606.381117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442088 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.041 local terms energy: -164.997845 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -51.333 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: 239 Temperature: 1.000000 Total energy: -591.778016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963854 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -166.187 Base-Backbone interact. energy: 0.175 local terms energy: -159.822435 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -604.890208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008320 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.041 local terms energy: -168.181259 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882081 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.246 local terms energy: -153.626744 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -572.516092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.516092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654789 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.001 local terms energy: -146.477874 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -563.204300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592271 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.212 local terms energy: -149.984496 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -556.209848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.209848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.639569 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.064 local terms energy: -141.463895 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -550.480395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995569 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.008 local terms energy: -136.891121 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -549.529179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909074 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.005 local terms energy: -127.986914 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.431811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.607327 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.158 local terms energy: -164.089729 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -599.109190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559900 (E_RNA) where: Base-Base interactions energy: -440.755 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.020 local terms energy: -158.785605 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -596.496928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.820474 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.004 local terms energy: -159.635159 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.194 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: 240 Temperature: 1.050000 Total energy: -594.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797755 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.126 local terms energy: -161.292116 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.011 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -590.389237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630265 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.004 local terms energy: -155.656431 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -52.162 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -564.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449937 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.019 local terms energy: -144.096204 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -557.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.935372 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.001 local terms energy: -144.195310 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.550 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -555.979359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407342 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.030 local terms energy: -141.940684 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -553.581798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062378 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.428 local terms energy: -130.677563 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -545.373160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186324 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -134.655825 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.703 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.959860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.460136 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.002 local terms energy: -163.876273 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.636804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026965 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -165.918771 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.119 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -600.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817384 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.589 local terms energy: -162.482901 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -595.048679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401922 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.001 local terms energy: -155.985621 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -590.934390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.934390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377662 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.766587 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.121766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539726 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.001 local terms energy: -148.872504 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -556.021698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.021698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093051 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.592 local terms energy: -139.266702 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -557.211005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.719301 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.009 local terms energy: -152.823325 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.577 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -546.515350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439004 (E_RNA) where: Base-Base interactions energy: -406.652 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.008 local terms energy: -140.779649 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -543.320787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806808 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.911 local terms energy: -136.987840 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.049744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.049744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429054 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -175.563 Base-Backbone interact. energy: -0.009 local terms energy: -168.707300 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -52.445 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -601.141465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.286431 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.001 local terms energy: -166.150065 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -53.082 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -600.713979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.863692 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.035 local terms energy: -163.390858 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.564146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955078 (E_RNA) where: Base-Base interactions energy: -434.591 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.175 local terms energy: -156.189047 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.239 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -581.481253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775899 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -157.549366 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -568.017872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415264 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.020 local terms energy: -146.098102 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657309 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.603 local terms energy: -140.376956 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.972 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -561.607391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023600 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.001 local terms energy: -149.768703 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -554.149107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403534 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.280 local terms energy: -151.349784 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -543.949811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.949811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774277 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.212 local terms energy: -142.179243 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -48.406 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.165688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.253349 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.157 local terms energy: -167.945306 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554827 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.000 local terms energy: -166.565242 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -601.767259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.917086 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.005 local terms energy: -162.076878 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -596.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734222 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.006 local terms energy: -165.063346 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -589.939300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077134 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -144.241081 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.827 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358922 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.001 local terms energy: -138.568093 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -557.849520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.849520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091206 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.052 local terms energy: -136.208076 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.571 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -552.071149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745831 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.002 local terms energy: -153.428978 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -565.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972758 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.123 local terms energy: -141.319317 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -549.849698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.849698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210230 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.187 local terms energy: -134.835572 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -49.315 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: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.824800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057123 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.001 local terms energy: -167.466659 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.799969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.011054 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.001 local terms energy: -165.094251 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711257 (E_RNA) where: Base-Base interactions energy: -447.308 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.002 local terms energy: -141.401373 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.386 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: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.917862 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.005 local terms energy: -156.135121 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -46.184 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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -574.872499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122359 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.280 local terms energy: -157.045978 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -582.274015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455765 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.123 local terms energy: -149.498955 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -580.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.827019 (E_RNA) where: Base-Base interactions energy: -437.546 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.001 local terms energy: -143.279676 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.698 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -551.970077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536651 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.070 local terms energy: -151.955462 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -557.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198684 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.189630 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -554.488547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.801031 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.008 local terms energy: -149.451120 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.892 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -605.835574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164736 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.008 local terms energy: -164.936837 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -604.282924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480075 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.000 local terms energy: -172.551263 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -594.503795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582476 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.002 local terms energy: -160.199356 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.891 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: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -583.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014546 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.012 local terms energy: -154.105526 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -577.825781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228531 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.157 local terms energy: -149.609616 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -572.240897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368638 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.002 local terms energy: -147.246326 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -568.664237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.664237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845495 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.928921 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -546.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.056261 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.000 local terms energy: -136.150234 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -47.634 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: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -556.269381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368750 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.162 local terms energy: -142.030827 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -47.942 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -553.056000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.056000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331833 (E_RNA) where: Base-Base interactions energy: -413.918 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.002 local terms energy: -140.334929 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -608.008527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.008527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431257 (E_RNA) where: Base-Base interactions energy: -440.884 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.000 local terms energy: -167.547119 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -598.666651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742160 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.010 local terms energy: -157.397764 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.600382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985845 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.238 local terms energy: -163.007692 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -592.257338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654522 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.918911 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -582.745871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169259 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.025 local terms energy: -151.638540 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.779 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -570.717281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994474 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.044 local terms energy: -143.932571 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -556.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460609 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.011 local terms energy: -149.484278 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -565.886530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378506 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.291 local terms energy: -148.333190 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.339 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -546.924439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.458340 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -156.631 Base-Backbone interact. energy: 2.796 local terms energy: -143.228709 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -550.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232900 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.042 local terms energy: -135.044035 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -607.515389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.515389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730571 (E_RNA) where: Base-Base interactions energy: -445.984 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.003 local terms energy: -161.743845 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -597.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128125 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.004 local terms energy: -162.013448 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -596.517644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811427 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.004 local terms energy: -167.444361 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -608.613402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.613402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690703 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.531130 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.427342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687735 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -153.108049 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -566.741356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873726 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.057 local terms energy: -145.694948 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.174 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.789429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.167600 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.004 local terms energy: -151.056403 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -561.108887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.108887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448661 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.042 local terms energy: -141.816649 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.939 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -560.292320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.635472 (E_RNA) where: Base-Base interactions energy: -409.804 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.000 local terms energy: -150.831601 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -552.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827609 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.053 local terms energy: -143.844850 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -601.383114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.383114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614014 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -174.956 Base-Backbone interact. energy: 0.171 local terms energy: -158.710859 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298975 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.373513 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -601.372413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605486 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.003 local terms energy: -163.274614 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.571 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -588.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.759296 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.007 local terms energy: -164.762347 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -587.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803452 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.130 local terms energy: -151.893420 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -49.573 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -575.174556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.404127 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.005 local terms energy: -148.863584 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -585.970752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.142680 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.002 local terms energy: -149.901089 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -559.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322590 (E_RNA) where: Base-Base interactions energy: -419.956 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.619 local terms energy: -139.746741 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -578.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805284 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.004 local terms energy: -141.017832 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -49.359 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -551.966414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.966414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.382917 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.291 local terms energy: -139.939579 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.241702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.472161 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.003 local terms energy: -169.632041 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -606.726342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802631 (E_RNA) where: Base-Base interactions energy: -440.632 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.042 local terms energy: -166.127983 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -593.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598403 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.455 local terms energy: -160.381512 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.578 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -588.457723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.908747 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.045 local terms energy: -156.283815 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.791 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -594.567154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688063 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.000 local terms energy: -157.612451 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -572.500257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658932 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.000 local terms energy: -143.909547 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -561.105126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809446 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.008 local terms energy: -148.498811 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -564.069239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454082 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -163.431 Base-Backbone interact. energy: 0.817 local terms energy: -147.315729 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -558.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569320 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.018 local terms energy: -142.430289 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -544.004824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681567 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.007 local terms energy: -137.498603 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.238632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.238632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.618461 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.122 local terms energy: -169.623346 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -600.159549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327611 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.238 local terms energy: -164.924795 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.769478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.800542 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.001 local terms energy: -161.829738 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.588 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: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.940902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328823 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.003 local terms energy: -151.885171 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -51.606 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.501390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142065 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.003 local terms energy: -155.965618 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -51.388 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -571.588269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017276 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.003 local terms energy: -147.750489 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.913 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -560.449409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.942149 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.007 local terms energy: -127.042476 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -545.621284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974347 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.025 local terms energy: -139.301449 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -557.938350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.079963 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -154.100 Base-Backbone interact. energy: 0.364 local terms energy: -145.978061 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -544.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.652159 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.007 local terms energy: -138.395591 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.419255 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.048 local terms energy: -165.567725 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -611.275102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.535078 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.159 local terms energy: -169.467781 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -607.216324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514326 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.007 local terms energy: -164.138593 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -597.279203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371218 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.253234 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.482 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.339153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.339153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689219 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.577 local terms energy: -158.972848 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.338 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -581.638371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901795 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.009 local terms energy: -157.219302 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.837 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: 251 Temperature: 1.200000 Total energy: -565.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510214 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.244 local terms energy: -135.099417 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -572.641101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916640 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -164.389 Base-Backbone interact. energy: 0.398 local terms energy: -155.893039 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -49.600 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -539.381714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808625 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.018 local terms energy: -132.567980 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -545.359471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471742 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.170 local terms energy: -140.322653 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -47.378 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -606.720017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030211 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.001 local terms energy: -166.893473 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -607.596334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979931 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -169.353759 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -600.783099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969365 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.330 local terms energy: -158.095274 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -592.253695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.419186 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -158.991625 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -581.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.586260 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.817263 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.834 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -578.977957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450286 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.028 local terms energy: -160.922427 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.698 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -564.911779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.911779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733680 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.004 local terms energy: -152.679907 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -561.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286891 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.003 local terms energy: -149.578974 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -557.718591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387685 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -140.427924 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -555.025318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989786 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.008 local terms energy: -145.905371 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.634510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997726 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.043 local terms energy: -170.085268 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.611498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760210 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.789468 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -603.224944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266672 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -173.343 Base-Backbone interact. energy: -0.000 local terms energy: -163.233530 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -52.116 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -583.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776676 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.002 local terms energy: -153.422974 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -591.781421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886595 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -163.751315 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.160721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242338 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -145.930040 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -562.641202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997720 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.003 local terms energy: -146.322846 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.484589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787260 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -134.402533 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -574.308923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.308923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684343 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.124 local terms energy: -152.011085 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -543.449804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881647 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.002 local terms energy: -141.388872 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721172 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.001 local terms energy: -170.972538 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -49.281 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -606.569093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800025 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.000 local terms energy: -169.564291 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -593.048016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140469 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.280 local terms energy: -156.473870 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.642 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: 254 Temperature: 1.050000 Total energy: -589.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.664002 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.005 local terms energy: -159.441121 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -46.166 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.795932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078319 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.133 local terms energy: -147.970239 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -600.477591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665993 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -170.254 Base-Backbone interact. energy: 0.173 local terms energy: -165.017132 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -52.275 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -564.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858454 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.001 local terms energy: -141.874938 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -46.874 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -571.816045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.816045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145602 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.003 local terms energy: -148.436578 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -555.707662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900216 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.003 local terms energy: -136.133503 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -553.305729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943545 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.125 local terms energy: -152.337124 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.671311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912752 (E_RNA) where: Base-Base interactions energy: -451.369 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.005 local terms energy: -154.538840 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -603.044675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197244 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.002 local terms energy: -163.839091 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -52.336 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.301417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445663 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.296 local terms energy: -162.673020 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -586.137834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769579 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.003 local terms energy: -167.722837 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.476836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837118 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.001 local terms energy: -147.615492 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -566.869434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.496427 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.044 local terms energy: -151.060624 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.861 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.319110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520156 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.006 local terms energy: -148.489311 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -561.528481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712478 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.000 local terms energy: -143.308172 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.889 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -555.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.073954 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.013 local terms energy: -132.202987 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -556.154943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.509971 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.043 local terms energy: -147.728158 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.060 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.865712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.865712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.938677 (E_RNA) where: Base-Base interactions energy: -448.502 where: short stacking energy: -176.638 Base-Backbone interact. energy: -0.000 local terms energy: -163.436054 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.971712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315663 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.048 local terms energy: -164.426260 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -594.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315076 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.039 local terms energy: -156.974186 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -577.505905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011598 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.439 local terms energy: -146.172946 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -577.684804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000390 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.124 local terms energy: -158.393585 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -572.506182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751306 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.042 local terms energy: -147.934234 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.621488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219460 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.244 local terms energy: -148.402357 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -49.050 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969632 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.002 local terms energy: -141.222161 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.803 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -553.233457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.789625 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -154.648 Base-Backbone interact. energy: 0.228 local terms energy: -143.108079 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -49.034 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -535.624259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.597807 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.005 local terms energy: -140.508610 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121255 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.004 local terms energy: -164.117165 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.895775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128102 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.002 local terms energy: -159.925058 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.025567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.301596 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.002 local terms energy: -156.377652 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160908 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.002 local terms energy: -150.996762 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.275934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788537 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.004 local terms energy: -153.664597 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.016 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: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -577.021935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332076 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -151.291448 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -46.619 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -571.567566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793855 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.632 local terms energy: -151.937303 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -557.278039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.642118 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.004 local terms energy: -147.471401 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -549.575088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.575088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145642 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -157.719 Base-Backbone interact. energy: 0.634 local terms energy: -140.102660 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -523.176319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492504 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.005 local terms energy: -129.008434 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -609.136091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.463618 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -169.575509 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.678 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: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.859764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056916 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.238 local terms energy: -160.008395 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -587.988030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106298 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.472 local terms energy: -159.621408 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -588.447081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587510 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -156.160374 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -595.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467289 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -171.304 Base-Backbone interact. energy: -0.002 local terms energy: -160.775221 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -571.875694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149172 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.002 local terms energy: -143.965757 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -556.365662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241747 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.604 local terms energy: -135.647366 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -570.252463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653412 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.041 local terms energy: -151.155283 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -544.489312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.489312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070262 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.003 local terms energy: -137.098259 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -548.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179359 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.005 local terms energy: -132.998373 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -610.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.917019 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.001 local terms energy: -167.954894 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.709074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036243 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.007 local terms energy: -157.275044 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.229 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -584.035430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123726 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -148.666215 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -27.542 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -596.199078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604231 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -173.419 Base-Backbone interact. energy: -0.075 local terms energy: -159.523044 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -595.105112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306959 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.003 local terms energy: -156.788876 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -569.759938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.907752 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.003 local terms energy: -139.013045 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -575.418143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628136 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -140.528243 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.185 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -553.257720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.257720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674476 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.136 local terms energy: -142.384217 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -556.225334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568046 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.014 local terms energy: -139.795270 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -540.257954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164530 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.004 local terms energy: -145.278832 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.804 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.960184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162440 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -175.221 Base-Backbone interact. energy: -0.007 local terms energy: -161.083429 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -602.780481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.780481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.018294 (E_RNA) where: Base-Base interactions energy: -448.786 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.003 local terms energy: -154.229156 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.309 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: 260 Temperature: 1.000000 Total energy: -589.368823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707512 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.006 local terms energy: -154.146134 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -591.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264405 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.002 local terms energy: -156.383683 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.115273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.115273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358153 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.004 local terms energy: -151.550829 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -584.618111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803127 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.003 local terms energy: -148.658343 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.183659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792236 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.122 local terms energy: -168.691957 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -554.186991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740519 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.608 local terms energy: -145.172726 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -568.484759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.484759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275166 (E_RNA) where: Base-Base interactions energy: -426.861 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -142.412740 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.216 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: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -549.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427724 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.156 local terms energy: -137.390391 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.775635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.946280 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.013 local terms energy: -169.547299 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.677639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824582 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.157 local terms energy: -161.981510 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.454087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642704 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.111853 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -578.484875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561210 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.001 local terms energy: -150.003258 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.918 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -585.642385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869209 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.482 local terms energy: -157.220228 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.840 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -582.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418300 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -151.223964 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.267 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -567.561444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703378 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.225 local terms energy: -141.038636 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -50.392 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -567.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802136 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.001 local terms energy: -143.642930 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -48.748 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: 261 Temperature: 1.300000 Total energy: -562.114240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686127 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.636 local terms energy: -151.298832 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -567.389768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841327 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.003 local terms energy: -147.047908 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.168 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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.831774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.007729 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.002 local terms energy: -165.521243 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.953 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.009598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433401 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.000 local terms energy: -159.000393 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -587.031409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.194514 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.008 local terms energy: -154.399662 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.530 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -607.698661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.698661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812333 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.529311 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -579.009473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.009473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461950 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.003 local terms energy: -156.838049 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -579.515877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.515877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656853 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.239 local terms energy: -149.000253 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.411 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -571.624502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863860 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.282 local terms energy: -141.852311 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -561.437399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733310 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.005 local terms energy: -154.677422 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.163 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -549.079765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.079765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291173 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.002 local terms energy: -144.993466 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -549.496517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560674 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.002 local terms energy: -144.164896 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.132 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -612.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067553 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.211 local terms energy: -170.889683 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.695 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -611.458379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.458379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738642 (E_RNA) where: Base-Base interactions energy: -445.817 where: short stacking energy: -176.307 Base-Backbone interact. energy: -0.292 local terms energy: -165.629959 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -52.378 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -594.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837825 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.141537 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -588.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489095 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.001 local terms energy: -150.416452 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -592.573724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826810 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.000 local terms energy: -162.773648 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -576.986513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342317 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.003 local terms energy: -159.492719 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -572.082160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.082160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306041 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -163.160 Base-Backbone interact. energy: 0.042 local terms energy: -138.245728 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -47.298 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -543.972466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111848 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.003 local terms energy: -140.252738 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -562.388923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957375 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.001 local terms energy: -145.553610 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.379 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -534.707398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.574969 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.021 local terms energy: -136.736645 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.539663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.539663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797070 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.001 local terms energy: -161.471656 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -606.940656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363590 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -170.614 Base-Backbone interact. energy: 2.049 local terms energy: -165.897190 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.867314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955269 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.001 local terms energy: -151.561967 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.256 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -593.533252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.533252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758019 (E_RNA) where: Base-Base interactions energy: -431.538 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.042 local terms energy: -162.177708 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -583.695870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.695870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944102 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.415 local terms energy: -157.751888 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -579.543915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808360 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.127 local terms energy: -155.384069 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.966 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.553316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045531 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.002 local terms energy: -154.630207 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.859 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: 264 Temperature: 1.250000 Total energy: -553.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450950 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.004 local terms energy: -144.504612 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -558.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828075 (E_RNA) where: Base-Base interactions energy: -415.654 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.008 local terms energy: -143.166298 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -545.712723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.712723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461163 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.001 local terms energy: -145.152873 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.168 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -614.394313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.394313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.526520 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.001 local terms energy: -165.505728 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012465 (E_RNA) where: Base-Base interactions energy: -446.588 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.423841 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -595.887502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254405 (E_RNA) where: Base-Base interactions energy: -436.680 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.002 local terms energy: -159.573213 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -588.337964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709031 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.321 local terms energy: -155.777217 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -585.512052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311890 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.002 local terms energy: -165.055596 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -578.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.206328 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.299 local terms energy: -154.450385 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -587.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933315 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.009 local terms energy: -155.502249 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -544.471003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.471003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956855 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.003 local terms energy: -134.771971 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -550.712505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233367 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.004 local terms energy: -133.378390 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -47.246 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -526.585670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.097721 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.177 local terms energy: -119.928915 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -6.568 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -622.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.151210 (E_RNA) where: Base-Base interactions energy: -451.799 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.002 local terms energy: -171.350526 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -52.134 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.113913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202385 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.000 local terms energy: -162.068578 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -591.992798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408730 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -160.936477 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.634 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -587.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427230 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -153.123123 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -47.232 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -583.522331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824399 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.632 local terms energy: -154.031091 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.108 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807671 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.160 local terms energy: -150.814251 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -52.118 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -579.772618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.974834 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.001 local terms energy: -151.327879 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -550.869304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132620 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.080 local terms energy: -136.159079 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -49.267 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -544.557009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798052 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.006 local terms energy: -131.768951 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -530.988024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469786 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.016 local terms energy: -135.709114 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -613.194151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.194151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283130 (E_RNA) where: Base-Base interactions energy: -446.781 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.002 local terms energy: -166.500101 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -609.278820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.666975 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.003 local terms energy: -167.579281 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.409 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -594.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.681362 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -163.327343 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -598.534953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.721548 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -174.704 Base-Backbone interact. energy: -0.125 local terms energy: -158.933812 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -582.535966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733887 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.845245 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -581.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923054 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.575 local terms energy: -156.715274 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -50.390 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -565.042030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065326 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.126 local terms energy: -136.041268 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -48.162 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -558.412146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931290 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.280 local terms energy: -139.557179 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.087 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -543.288014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.288014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741802 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.013 local terms energy: -128.414503 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -46.073 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -519.954395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964009 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.029 local terms energy: -131.967463 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -610.828807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878679 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.001 local terms energy: -166.627021 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -612.509665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.673853 (E_RNA) where: Base-Base interactions energy: -445.247 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.042 local terms energy: -167.385658 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.536759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672540 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.042 local terms energy: -161.438195 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -595.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361086 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.002 local terms energy: -161.482155 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.318427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657310 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.002 local terms energy: -155.389444 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.922 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.622938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014170 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.000 local terms energy: -162.396445 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.160 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: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -558.910310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076754 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.001 local terms energy: -143.093227 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -49.503 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -555.643564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891896 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.002 local terms energy: -140.142889 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -552.600891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009897 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.001 local terms energy: -135.655129 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -531.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573800 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.016 local terms energy: -127.480634 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.892281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111899 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.044 local terms energy: -165.244026 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.573007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163684 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.575 local terms energy: -160.304644 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.504863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900154 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.156 local terms energy: -160.905774 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -585.615081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117391 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.240 local terms energy: -152.395601 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -50.613 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -595.645831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221358 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.000 local terms energy: -163.512161 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -567.162180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608054 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.281 local terms energy: -143.605698 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -560.409364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.896937 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.002 local terms energy: -138.826215 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -555.304377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479024 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.042 local terms energy: -138.969230 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -48.458 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -558.233434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978335 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.037 local terms energy: -140.453021 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -515.971105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972671 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.071 local terms energy: -129.447725 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -46.985 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -612.866286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.866286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.910115 (E_RNA) where: Base-Base interactions energy: -444.175 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.733888 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.446 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.321679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453276 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -162.654542 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -604.302884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376322 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.004 local terms energy: -158.484179 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -599.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812968 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.044 local terms energy: -158.802230 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.769 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: 270 Temperature: 1.100000 Total energy: -560.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003676 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.239 local terms energy: -137.382654 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611865 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.062456 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -554.331096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.697464 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.073 local terms energy: -144.725970 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -563.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379254 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.061 local terms energy: -148.236718 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -542.113735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337323 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.050 local terms energy: -135.455322 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -46.791 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -550.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.682423 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.001 local terms energy: -145.552653 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -608.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585590 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.280 local terms energy: -170.373695 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.088 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: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.819726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150028 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.378949 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -596.471446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.471446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041571 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.000 local terms energy: -162.819017 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.971 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.410116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796858 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.129 local terms energy: -161.289448 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -589.156367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471106 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.048990 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -569.162079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530747 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.001 local terms energy: -146.399010 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -557.065017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.065017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.221694 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.282 local terms energy: -136.218533 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.119 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -539.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598834 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.039 local terms energy: -133.960164 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -542.674564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902217 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.037 local terms energy: -137.013659 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -43.549 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -560.197254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.686967 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.000 local terms energy: -150.777201 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.833265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053489 (E_RNA) where: Base-Base interactions energy: -444.897 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.003 local terms energy: -164.153305 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -599.028725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208126 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.002 local terms energy: -155.308551 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -592.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603825 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.013 local terms energy: -155.692628 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.801 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: 272 Temperature: 1.050000 Total energy: -591.493385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634161 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.042 local terms energy: -154.197076 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.362 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: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -586.962253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.962253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210863 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.253895 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -580.020387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215732 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.044 local terms energy: -148.880194 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.534 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -562.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130826 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.000 local terms energy: -146.386466 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -556.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.966242 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.001 local terms energy: -140.988812 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -573.011594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520829 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.002 local terms energy: -156.818502 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -506.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514296 (E_RNA) where: Base-Base interactions energy: -382.197 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.325 local terms energy: -124.992807 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -39.161 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.465782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.598973 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.000 local terms energy: -167.643990 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.363 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: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -604.307178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.725223 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.002 local terms energy: -158.940927 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -597.365144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.365144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.513359 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -162.074671 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -587.132737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199011 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.043 local terms energy: -156.361844 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -586.987741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280301 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.020 local terms energy: -155.151712 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -566.256726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585145 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.004 local terms energy: -146.102703 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.221 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591224 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.000 local terms energy: -154.162064 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.571 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -559.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343447 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.130 local terms energy: -145.027527 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -547.830809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.755527 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -134.576212 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -527.890775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375158 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.004 local terms energy: -145.785771 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.363 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -606.233128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.473450 (E_RNA) where: Base-Base interactions energy: -444.705 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.767187 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.781 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -609.684761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.684761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.872942 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.041 local terms energy: -169.922824 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.292 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: 274 Temperature: 1.000000 Total energy: -601.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185581 (E_RNA) where: Base-Base interactions energy: -444.030 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.000 local terms energy: -157.155441 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.102868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280726 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.158 local terms energy: -158.056013 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -593.037992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434651 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.004 local terms energy: -160.810585 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -51.832 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -568.223069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.276027 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.009 local terms energy: -144.302433 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.372 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -574.570203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694317 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.000 local terms energy: -150.384182 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -551.993129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546606 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.001 local terms energy: -146.287102 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -547.055490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.055490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579792 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.002 local terms energy: -145.764614 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -545.539738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810043 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.008 local terms energy: -140.797341 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -603.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.027875 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.010 local terms energy: -165.812820 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050728 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -175.022 Base-Backbone interact. energy: -0.005 local terms energy: -170.285288 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -598.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994518 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -167.536809 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -594.811790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035481 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.115 local terms energy: -160.397896 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.439 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -589.743434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122088 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.159 local terms energy: -158.041678 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.499074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.499074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067194 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.017 local terms energy: -141.207694 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -48.526 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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -584.307963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483410 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.002 local terms energy: -151.763063 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -565.673848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040738 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.003 local terms energy: -150.498034 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252685 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.603 local terms energy: -142.519709 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.519 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: 275 Temperature: 1.350000 Total energy: -548.272073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706804 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.665 local terms energy: -133.028956 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.905 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.169891 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.016 local terms energy: -163.178457 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.368486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483371 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.571 local terms energy: -160.319778 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -601.478456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731222 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.003 local terms energy: -160.377278 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -579.545421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152834 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.180425 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -586.442353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.755565 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.044 local terms energy: -156.519542 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -47.519 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.269637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683828 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.012 local terms energy: -152.455819 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.733 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -580.236596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464018 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.002 local terms energy: -145.853476 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -49.592 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -566.551239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717006 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.165 local terms energy: -145.812935 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -542.765259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.765259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311585 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.001 local terms energy: -133.687513 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.665 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -520.437767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.437767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629201 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -148.063 Base-Backbone interact. energy: -0.003 local terms energy: -133.256705 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -41.936 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -606.678039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845890 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.000 local terms energy: -163.464758 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -597.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561919 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.331 local terms energy: -158.648346 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -49.988 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: 277 Temperature: 1.000000 Total energy: -594.109266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275991 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.008 local terms energy: -157.023020 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -585.077501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.077501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346208 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.532031 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -579.377076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.745084 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.002 local terms energy: -144.022610 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -50.698 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414146 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.746354 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -556.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.160745 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.017 local terms energy: -144.240515 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -549.943838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372594 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.199 local terms energy: -146.808635 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -567.534441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761510 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.002 local terms energy: -148.793617 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -545.444286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305985 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.003 local terms energy: -146.084397 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -45.373 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.658231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.658231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797078 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.050 local terms energy: -166.642659 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046642 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.001 local terms energy: -165.659422 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -597.472614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685642 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -159.433403 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.641864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979389 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.007 local terms energy: -163.890216 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -574.888082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335049 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.216 local terms energy: -149.069645 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -48.181 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.943006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090202 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.299504 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -556.854558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769294 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.003 local terms energy: -144.678231 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -570.943300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495315 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.127 local terms energy: -149.712439 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -555.459426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803460 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.001 local terms energy: -142.781728 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.667 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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -535.285159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.696329 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.028 local terms energy: -118.660280 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -44.246 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.767054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958419 (E_RNA) where: Base-Base interactions energy: -454.250 where: short stacking energy: -177.225 Base-Backbone interact. energy: -0.001 local terms energy: -152.707280 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.454 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -604.977586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352165 (E_RNA) where: Base-Base interactions energy: -439.981 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.043 local terms energy: -165.436733 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.609817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751860 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.002 local terms energy: -157.836260 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -583.107863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522065 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.010 local terms energy: -155.039936 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.025149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675942 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.238 local terms energy: -157.146456 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.811785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.811785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154020 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.005 local terms energy: -160.033491 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -558.027733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177708 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.008 local terms energy: -141.191568 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -47.201 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -569.629712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079676 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.001 local terms energy: -148.335462 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -562.342568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516917 (E_RNA) where: Base-Base interactions energy: -409.525 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.040 local terms energy: -152.951362 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.901 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -544.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354458 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.014 local terms energy: -136.108213 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -46.135 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.069337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206930 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.416674 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171680 (E_RNA) where: Base-Base interactions energy: -445.333 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.756 local terms energy: -158.354909 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -587.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392579 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.006 local terms energy: -155.508348 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -583.516795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648161 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -162.642 Base-Backbone interact. energy: 0.689 local terms energy: -159.031395 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -576.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964423 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.128 local terms energy: -160.555582 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.438 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -568.421671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789231 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.000 local terms energy: -153.817681 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -47.051 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -572.146145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354283 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -152.151230 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -551.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.532134 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.001 local terms energy: -141.510371 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -543.626061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258250 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.125 local terms energy: -127.346087 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -542.180864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.180864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943140 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.304 local terms energy: -146.343649 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.754 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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.377025 (E_RNA) where: Base-Base interactions energy: -445.290 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.300 local terms energy: -163.787530 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.100 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -608.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.014658 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.001 local terms energy: -172.119339 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -602.890804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048647 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.000 local terms energy: -168.174224 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -51.559 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.209268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337507 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.001 local terms energy: -150.096988 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -51.995 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: 281 Temperature: 1.100000 Total energy: -590.683462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.683462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041098 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.006 local terms energy: -157.900377 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -579.916132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014046 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.000 local terms energy: -157.721205 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -572.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990460 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -141.172917 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.478 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -565.983452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.983452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323126 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -159.869 Base-Backbone interact. energy: -0.001 local terms energy: -144.061121 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.268 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -543.262208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.376377 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.331 local terms energy: -140.714937 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -548.014615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175157 (E_RNA) where: Base-Base interactions energy: -406.567 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.074 local terms energy: -142.534255 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.473372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722595 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.000 local terms energy: -162.495076 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.456197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670467 (E_RNA) where: Base-Base interactions energy: -448.766 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.002 local terms energy: -154.902536 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.392 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.651270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363880 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.127 local terms energy: -162.661576 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.342 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: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -596.505856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.505856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616964 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.415 local terms energy: -167.736744 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.192 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: 282 Temperature: 1.100000 Total energy: -579.780362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.780362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069047 (E_RNA) where: Base-Base interactions energy: -425.001 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.000 local terms energy: -155.067405 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -575.316403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483864 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.002862 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -568.236704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855954 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.123 local terms energy: -145.276671 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.384 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -569.079315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481749 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.001 local terms energy: -153.103830 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.710 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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -557.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856067 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.478 local terms energy: -152.675317 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -537.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403318 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.003 local terms energy: -130.642353 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -45.493 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -616.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235858 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.000 local terms energy: -174.015136 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.868148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.868148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159245 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.576 local terms energy: -156.753480 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -596.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313997 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.001 local terms energy: -161.928523 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -591.810929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.810929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.100112 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.001 local terms energy: -164.934011 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -592.547379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.547379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782424 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.002 local terms energy: -152.461843 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.493491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822437 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.002 local terms energy: -158.370006 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -571.222442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476282 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.001 local terms energy: -149.707285 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.915775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.915775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324725 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.004 local terms energy: -147.675874 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -563.252896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607099 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.524 local terms energy: -148.700297 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -536.753317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.753317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179268 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -150.836 Base-Backbone interact. energy: 1.861 local terms energy: -147.107627 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -610.154608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454323 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.001 local terms energy: -173.970245 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -591.265243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.265243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344962 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.000 local terms energy: -158.365976 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.980817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.980817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099408 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.002 local terms energy: -151.778256 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.293 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.091129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275873 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.006 local terms energy: -152.036320 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -579.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718346 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.008 local terms energy: -151.593088 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.285 (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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -578.497902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022972 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.000 local terms energy: -158.183164 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -568.226930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.586069 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.000 local terms energy: -158.061697 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -567.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091681 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.006 local terms energy: -147.987715 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -48.925 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: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -540.219579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.219579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.407831 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.012 local terms energy: -135.461658 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -50.598 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -548.968975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189436 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.041 local terms energy: -147.910575 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.037 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -610.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824750 (E_RNA) where: Base-Base interactions energy: -447.222 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.601714 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.963 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -605.692837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950842 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.003 local terms energy: -165.986664 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.113806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.942969 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.001 local terms energy: -155.934311 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -593.431723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622074 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.005 local terms energy: -158.024737 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -586.350542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653117 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.002 local terms energy: -156.433794 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -563.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575782 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.003 local terms energy: -139.127782 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -579.075779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353926 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -163.350 Base-Backbone interact. energy: 0.939 local terms energy: -157.070948 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.077 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -562.180763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324682 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.028 local terms energy: -137.054482 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -544.341815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020190 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -140.474574 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -561.634709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841225 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -146.198383 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.593 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.174162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.174162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360279 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.001 local terms energy: -173.370374 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -592.655541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838126 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.130 local terms energy: -155.650430 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.954 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: 286 Temperature: 1.000000 Total energy: -596.454761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761246 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.002 local terms energy: -169.162893 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -598.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659572 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -164.421086 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.601 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -591.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292461 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.012 local terms energy: -151.934610 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.498 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: 286 Temperature: 1.150000 Total energy: -569.397512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.397512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602673 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.050 local terms energy: -143.678517 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -577.508034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684715 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.000 local terms energy: -153.673411 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.458 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -558.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519869 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.521 local terms energy: -134.454111 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -51.368 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -552.047888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817504 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.001 local terms energy: -147.160986 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -543.174919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072919 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.003 local terms energy: -138.779353 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.818577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011304 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.006 local terms energy: -169.262070 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.774 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.196537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459685 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.000 local terms energy: -157.991230 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -597.308432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320707 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -162.919845 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -588.036844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292793 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.001 local terms energy: -154.931927 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.602 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: 287 Temperature: 1.100000 Total energy: -582.263313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.263313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706858 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.000 local terms energy: -156.244782 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.287 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.358362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466971 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -161.179 Base-Backbone interact. energy: 1.332 local terms energy: -152.048579 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -582.165447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333062 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.002 local terms energy: -141.262659 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.920 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -550.067287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381253 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.004 local terms energy: -140.979030 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -542.823681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044227 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.294 local terms energy: -123.122829 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -48.032 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -528.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.350626 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.001 local terms energy: -136.588887 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.257341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.714501 (E_RNA) where: Base-Base interactions energy: -449.132 where: short stacking energy: -177.621 Base-Backbone interact. energy: -0.004 local terms energy: -163.578095 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.865068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132936 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.007 local terms energy: -165.931504 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -598.103999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549959 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.001 local terms energy: -160.460672 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.336765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635503 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.794333 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -53.124 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: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -577.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280090 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.031 local terms energy: -149.122629 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.959 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -567.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009630 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.016 local terms energy: -148.071470 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.352353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625956 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -162.856 Base-Backbone interact. energy: 0.109 local terms energy: -140.482698 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -566.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629778 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.009 local terms energy: -142.844230 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -556.970580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183250 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.019 local terms energy: -144.349224 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -533.868931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.482817 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.594 local terms energy: -133.161697 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.086221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136885 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.001 local terms energy: -160.792032 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.425284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523138 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.065783 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -603.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328630 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.000 local terms energy: -164.105698 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -577.245605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560211 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.042 local terms energy: -160.276083 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -582.110210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690714 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.007 local terms energy: -155.806511 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.690 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: 289 Temperature: 1.150000 Total energy: -576.088065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.088065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363051 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.000 local terms energy: -139.686572 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -564.799167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305663 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.001 local terms energy: -159.578184 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.943 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -557.820212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.157107 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.001 local terms energy: -140.572531 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -554.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354316 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.003 local terms energy: -153.299759 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -539.961522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.961522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574518 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -158.268 Base-Backbone interact. energy: 1.359 local terms energy: -144.777734 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.190 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.060030 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.253 local terms energy: -167.348436 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.911095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001354 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.156 local terms energy: -159.475417 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.707535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861188 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.000 local terms energy: -160.932247 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.783667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202901 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.005 local terms energy: -160.698095 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -594.357699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554133 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -163.252878 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -569.713738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912706 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.005 local terms energy: -143.252453 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -45.530 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -574.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278586 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.005 local terms energy: -150.594959 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -554.598546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491255 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.039 local terms energy: -140.623461 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -47.997 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: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -560.235129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731230 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.045 local terms energy: -148.287408 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.558 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -557.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.153605 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.007 local terms energy: -145.617064 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.116 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -606.258430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334147 (E_RNA) where: Base-Base interactions energy: -440.252 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.083 local terms energy: -165.999674 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.031743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.031743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112585 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.172 local terms energy: -164.160389 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -51.728 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.346825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434124 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.128 local terms energy: -157.229024 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -587.582134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800742 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.000 local terms energy: -158.339405 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647448 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.415 local terms energy: -157.205280 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.477291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646293 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.001 local terms energy: -147.402459 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.993 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: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -566.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717171 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.174 local terms energy: -144.254731 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -566.686137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022453 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.091 local terms energy: -151.653798 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.016 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -554.412087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.412087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609653 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.279 local terms energy: -147.897826 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -547.847366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.530569 (E_RNA) where: Base-Base interactions energy: -403.638 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.001 local terms energy: -144.891337 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.393336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861978 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.004 local terms energy: -169.417467 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.107287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414954 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.157 local terms energy: -157.616124 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -596.159253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438996 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.001 local terms energy: -159.075375 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -51.467 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -583.044688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.433408 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.017404 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -591.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879670 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.043 local terms energy: -157.135094 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -579.187472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.187472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489284 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -157.083184 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.538651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998744 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.002 local terms energy: -152.015503 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -564.000718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191811 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -151.524 Base-Backbone interact. energy: -0.004 local terms energy: -148.941684 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.363 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -563.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434299 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.001 local terms energy: -153.011780 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -549.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072412 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.003 local terms energy: -132.855797 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.783741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186760 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -160.776342 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.916208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.916208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040438 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -176.204 Base-Backbone interact. energy: -0.001 local terms energy: -159.494736 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.488506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613759 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -163.313250 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.247 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: 293 Temperature: 1.050000 Total energy: -592.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011047 (E_RNA) where: Base-Base interactions energy: -432.941 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.005 local terms energy: -160.064542 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -580.227396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467749 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.000 local terms energy: -157.975127 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -582.590954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811178 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.003 local terms energy: -147.907797 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.000 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: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -562.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008880 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -141.390250 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -568.808369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015899 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.002 local terms energy: -149.274633 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -555.148878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634353 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.420 local terms energy: -145.782047 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -558.350102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108006 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -138.309074 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -49.765 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.659869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997088 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.003 local terms energy: -163.134169 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -611.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821291 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.003 local terms energy: -164.861876 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.705 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: 294 Temperature: 1.000000 Total energy: -595.609210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668190 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.001 local terms energy: -153.309402 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.676084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151338 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.001 local terms energy: -162.330662 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.836 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -587.416785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889649 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.010 local terms energy: -164.617651 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -577.621436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.729049 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -153.241080 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -576.974857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471081 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.293 local terms energy: -156.507686 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.143 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -563.120943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.120943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349161 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.002 local terms energy: -136.625023 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -562.364014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676275 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.042 local terms energy: -143.095024 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -539.098811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.479940 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.002 local terms energy: -124.124896 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.925434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227484 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.001 local terms energy: -166.403862 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.706870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862317 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.003 local terms energy: -171.406211 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.937 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -597.895024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.023697 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.003 local terms energy: -161.282768 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -52.939 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -595.944665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193808 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.003 local terms energy: -162.001300 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.351 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: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -591.946271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.946271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085257 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.004 local terms energy: -156.177266 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.638781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887514 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.006 local terms energy: -148.622974 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.295 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -573.251701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549557 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -151.614446 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -566.920795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054309 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.006 local terms energy: -144.554109 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -550.039376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917111 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.001 local terms energy: -143.255292 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -555.672205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979637 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.009 local terms energy: -148.485425 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -608.047483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428664 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.042 local terms energy: -163.421154 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -52.185 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: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.553690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.553690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750238 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.240 local terms energy: -161.360606 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.197 (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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -599.601088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.601088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.703240 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.333 local terms energy: -162.022095 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -51.403 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -588.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593382 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.042899 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.067 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: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -602.868455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.995977 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.000 local terms energy: -161.589409 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -583.618313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215128 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.000 local terms energy: -154.874061 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.748 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.286051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845521 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -148.852959 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -561.655784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.655784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905761 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.124 local terms energy: -147.411328 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -555.516625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.516625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719218 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.001 local terms energy: -149.989735 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.481 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -549.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.118491 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.001 local terms energy: -143.339375 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.592 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -611.500764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617807 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.000 local terms energy: -168.465637 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.347 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799228 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.042 local terms energy: -159.820433 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -602.328434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.328434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686750 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.005 local terms energy: -165.056963 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -596.498668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663635 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -165.998 Base-Backbone interact. energy: 1.332 local terms energy: -163.499450 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.086472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360775 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.575 local terms energy: -156.865958 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.819 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -580.331617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703734 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.000 local terms energy: -154.913825 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -577.671265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097082 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.284723 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -562.644564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562905 (E_RNA) where: Base-Base interactions energy: -408.461 where: short stacking energy: -155.977 Base-Backbone interact. energy: 0.606 local terms energy: -155.708460 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -553.887043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270068 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.029 local terms energy: -143.911752 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -555.734076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.734076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469142 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.000 local terms energy: -145.581764 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.660486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.660486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849331 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.307884 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.954 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -596.667356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743244 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.002 local terms energy: -159.553645 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.174324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371730 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.152297 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.022 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -595.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918853 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.005 local terms energy: -165.147221 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -577.309028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.100476 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.017 local terms energy: -155.897504 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.479957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838638 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.011 local terms energy: -147.214804 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -564.637434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.877183 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.019 local terms energy: -142.564172 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.384 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: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -559.474889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.474889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851005 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.003 local terms energy: -144.441452 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -562.459078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.637723 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.041 local terms energy: -142.432624 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -550.966525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776424 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.000 local terms energy: -147.312264 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.932803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.157831 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.002 local terms energy: -167.188004 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.349564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.349564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.601515 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -173.081 Base-Backbone interact. energy: 0.715 local terms energy: -160.710214 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -613.641229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.641229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908923 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.001 local terms energy: -167.779929 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.203 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133674 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.579 local terms energy: -151.312015 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -582.502932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693663 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.020 local terms energy: -147.365515 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -573.486677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726202 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.003 local terms energy: -151.799940 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -551.237083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818996 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.018 local terms energy: -143.156463 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -561.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221989 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.008 local terms energy: -146.320222 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.165 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -563.674532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260327 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.008 local terms energy: -142.316906 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -527.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.608593 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.005 local terms energy: -136.884974 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.017 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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.558741 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -174.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.106678 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -613.389138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.730906 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.003 local terms energy: -172.166448 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411311 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.041 local terms energy: -154.696307 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -595.107413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204581 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.004 local terms energy: -153.886700 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -577.590593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814292 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -145.822745 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400434 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.002 local terms energy: -150.672959 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -554.768858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.768858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932821 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.044 local terms energy: -136.450955 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.712 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: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -547.391169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.518823 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.161 local terms energy: -143.294120 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.223 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -545.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027059 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.128 local terms energy: -136.184750 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -48.780 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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -557.839492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235153 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.591 local terms energy: -139.900121 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.310 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: 301 Temperature: 0.900000 Total energy: -605.218242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678122 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.123 local terms energy: -162.358671 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.920666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149476 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.042 local terms energy: -160.875721 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -594.752616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885928 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -159.823804 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.212630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438752 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.003 local terms energy: -150.640127 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.379 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -585.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665294 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.020 local terms energy: -154.420798 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.593493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.593493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737998 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.043 local terms energy: -134.636557 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.292623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766862 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -147.937183 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -574.031306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.031306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588686 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.003 local terms energy: -154.339420 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.273 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: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -549.262142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689046 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.008 local terms energy: -139.033752 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -546.283573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.283573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511635 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.576 local terms energy: -136.796959 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.753129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.867920 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.043 local terms energy: -166.757749 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.980 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -603.351068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749121 (E_RNA) where: Base-Base interactions energy: -441.448 where: short stacking energy: -172.434 Base-Backbone interact. energy: -0.001 local terms energy: -162.300722 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.397 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -584.975518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176702 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.002 local terms energy: -155.214534 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.896744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247894 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.006 local terms energy: -156.323713 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.783 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -591.556192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780396 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.051 local terms energy: -160.906452 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -584.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113812 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.005 local terms energy: -147.729421 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -50.941 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -580.654288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789262 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.006 local terms energy: -165.306592 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -566.747857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184711 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.001 local terms energy: -147.930873 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -554.266666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.266666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715388 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.190 local terms energy: -137.610299 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -550.022126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572779 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.006 local terms energy: -141.064648 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093570 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.001 local terms energy: -170.215691 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -608.483763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933049 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.000 local terms energy: -168.440355 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383316 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -159.895932 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.248 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.322766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451312 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.002 local terms energy: -157.708120 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -586.644609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.090993 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.547172 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.357 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -582.187281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610866 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.749449 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350780 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.601385 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -572.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917998 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.575 local terms energy: -150.899040 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.069 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -554.705658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.801746 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.002 local terms energy: -128.510581 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -47.328 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -533.323206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.323206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.109111 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.003 local terms energy: -139.329941 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -48.589 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -608.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033910 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.001 local terms energy: -172.665760 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.768407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990080 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.002 local terms energy: -166.885391 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -583.178743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412261 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.028 local terms energy: -150.821432 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -595.303512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736997 (E_RNA) where: Base-Base interactions energy: -429.003 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.000 local terms energy: -166.733484 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -51.640 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -595.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700497 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.000 local terms energy: -159.735667 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -580.149281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445955 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.004 local terms energy: -145.864073 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -566.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199663 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.069 local terms energy: -147.563423 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -561.498076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756200 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.005 local terms energy: -151.066024 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.524 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -543.654033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.654033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074914 (E_RNA) where: Base-Base interactions energy: -399.863 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.124 local terms energy: -144.088431 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -550.850072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482105 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.025 local terms energy: -135.293506 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -606.791591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907859 (E_RNA) where: Base-Base interactions energy: -446.157 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.592455 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.332309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450327 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.003 local terms energy: -160.147626 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -583.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910146 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.003 local terms energy: -153.913217 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -583.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592400 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.000 local terms energy: -161.568460 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -585.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579328 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -155.211561 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -580.619677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.268869 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.049800 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -571.029991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.331905 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.001 local terms energy: -139.164023 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -47.624 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: 305 Temperature: 1.250000 Total energy: -554.274762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.069442 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.009 local terms energy: -143.272134 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -553.717791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030330 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.012 local terms energy: -148.522434 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -48.296 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -549.999188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619892 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.013 local terms energy: -141.930274 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.926248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115240 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.001 local terms energy: -171.054105 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.109392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338760 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.002 local terms energy: -167.589570 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.501 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -604.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850541 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.002 local terms energy: -168.359299 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -583.328635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644566 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -161.967 Base-Backbone interact. energy: 0.077 local terms energy: -159.538222 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -589.077535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178718 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.003 local terms energy: -150.978525 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -585.000306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.224771 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.639231 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583758 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.046 local terms energy: -150.739200 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -565.328046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006546 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.043 local terms energy: -147.038874 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -558.024281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290142 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.001 local terms energy: -136.590788 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -532.745545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.745545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228929 (E_RNA) where: Base-Base interactions energy: -401.997 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.018 local terms energy: -131.213691 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -43.354 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -619.423506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.423506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.566752 (E_RNA) where: Base-Base interactions energy: -450.191 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -169.439522 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.598761 (E_RNA) where: Base-Base interactions energy: -442.492 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.004 local terms energy: -166.102885 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -599.790905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928114 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.001 local terms energy: -168.160412 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -599.013401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.300383 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.850647 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -574.935063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233110 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.042 local terms energy: -143.060088 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -584.476849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.028987 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -155.709555 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.806 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: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -569.663644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950905 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.573 local terms energy: -139.038257 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.471 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: 307 Temperature: 1.250000 Total energy: -559.593308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.034241 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.002 local terms energy: -149.479121 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -543.623161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.868146 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.001 local terms energy: -131.590740 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.486 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -535.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804107 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.001 local terms energy: -132.682756 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.878651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108493 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.160131 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.916 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.009968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.009968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.198485 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.003 local terms energy: -161.197615 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.726 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: 308 Temperature: 1.000000 Total energy: -598.293612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658390 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.004 local terms energy: -167.979429 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -52.824 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.136520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413191 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.002 local terms energy: -153.622898 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.277 (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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -586.405040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863361 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.014 local terms energy: -165.654914 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.273 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -576.640866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717576 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.110477 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -568.148055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669945 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.009 local terms energy: -151.424586 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -555.528514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898369 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -138.194415 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.168 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: 308 Temperature: 1.300000 Total energy: -564.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441653 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -149.582030 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -528.706259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.706259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.506596 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -153.189 Base-Backbone interact. energy: -0.093 local terms energy: -131.620954 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -615.529608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.529608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.692313 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.006 local terms energy: -170.913049 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.091 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: 309 Temperature: 0.950000 Total energy: -606.555910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804464 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.002 local terms energy: -171.081340 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -52.244 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.043006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208861 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.596872 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.692 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -590.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257304 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.043 local terms energy: -163.835084 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.501 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -590.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.578640 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -164.854 Base-Backbone interact. energy: 0.560 local terms energy: -163.869522 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -568.270449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451439 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.041 local terms energy: -140.664649 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -563.918330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198556 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.006 local terms energy: -143.030607 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -560.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611040 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -154.892 Base-Backbone interact. energy: -0.012 local terms energy: -145.989384 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.177953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619761 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.605780 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -523.296525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173415 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.042 local terms energy: -142.292044 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.488074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.488074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.863625 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -178.530 Base-Backbone interact. energy: -0.041 local terms energy: -163.110513 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.534 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.604869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.604869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751323 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.002 local terms energy: -162.811878 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.883 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -603.192483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984184 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.165 local terms energy: -160.231358 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -587.177041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402349 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -158.386408 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.510755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.651656 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.005 local terms energy: -142.000313 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -583.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683641 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -158.494 Base-Backbone interact. energy: 0.074 local terms energy: -158.363975 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.337 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -568.933076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104071 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.001 local terms energy: -152.947067 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -548.940080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069749 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.021 local terms energy: -138.220672 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -543.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.474496 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.025 local terms energy: -137.318494 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.725 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -541.059976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753685 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.014 local terms energy: -137.283346 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.083 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.418575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730355 (E_RNA) where: Base-Base interactions energy: -450.687 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.041 local terms energy: -157.002136 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -611.696462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.696462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881077 (E_RNA) where: Base-Base interactions energy: -450.490 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.002 local terms energy: -161.389495 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216528 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.001 local terms energy: -160.194026 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -599.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013005 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.239 local terms energy: -159.200167 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.964 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.740067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431544 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.005 local terms energy: -147.616259 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.693961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.693961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802284 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.001 local terms energy: -152.603810 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -574.941359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.941359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575185 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.582517 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -555.762157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927005 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.006 local terms energy: -136.860293 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.557 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -545.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488344 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.019 local terms energy: -146.551035 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.093 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: 311 Temperature: 1.350000 Total energy: -550.286313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.286313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481751 (E_RNA) where: Base-Base interactions energy: -407.355 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.014 local terms energy: -143.113221 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -46.746 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -611.266274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.266274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478964 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.003 local terms energy: -176.373953 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -602.592067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924215 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.286 local terms energy: -157.601007 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.966159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039079 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.043 local terms energy: -157.980230 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.731860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800207 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.002 local terms energy: -157.407812 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -582.905212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333046 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.244 local terms energy: -148.950564 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.860580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198250 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.043 local terms energy: -157.620983 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181680 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.002 local terms energy: -151.880393 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -565.212547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528904 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.083366 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -550.148708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.464764 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.124 local terms energy: -134.957342 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -533.708711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181175 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.114 local terms energy: -123.788203 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.071318 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.005 local terms energy: -166.109567 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -607.150259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362943 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.026 local terms energy: -164.906572 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -596.323571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029874 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.009 local terms energy: -160.311356 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.351 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -589.793288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510290 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.048 local terms energy: -164.935896 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.611 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.947189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104282 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.001 local terms energy: -149.464825 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.883 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.294040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.294040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489198 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.000 local terms energy: -154.340723 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.066 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: 313 Temperature: 1.200000 Total energy: -569.166215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873138 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.001 local terms energy: -151.586685 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -560.164464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.767647 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.003 local terms energy: -143.987293 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -559.103812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391843 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.003 local terms energy: -147.763557 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -551.171265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.171265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491132 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.009 local terms energy: -137.977669 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.159 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.842266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.080288 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.168 local terms energy: -167.558026 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -597.965441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.965441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.057106 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.002 local terms energy: -160.341827 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.200786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298437 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.009 local terms energy: -166.503976 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.094 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -590.974235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193239 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.126 local terms energy: -157.451854 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -588.898217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252910 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.001 local terms energy: -151.274518 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.959 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -565.637071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818010 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.001 local terms energy: -141.285392 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -577.010230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.010230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127812 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.001 local terms energy: -157.596920 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -564.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.126690 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.007 local terms energy: -139.808376 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -51.226 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -552.013308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155401 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.008 local terms energy: -135.443505 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -546.363345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.363345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795413 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.011 local terms energy: -149.712336 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -617.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.622692 (E_RNA) where: Base-Base interactions energy: -449.983 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.001 local terms energy: -167.638915 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.086 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.451615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.451615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.821187 (E_RNA) where: Base-Base interactions energy: -438.903 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.004 local terms energy: -165.913618 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -592.750930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.750930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845988 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.009 local terms energy: -156.944758 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.454791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642186 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.267 local terms energy: -155.243120 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.675535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926642 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.001 local terms energy: -159.871829 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -571.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168473 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.002 local terms energy: -147.481930 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -47.883 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: 315 Temperature: 1.200000 Total energy: -565.042274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.042274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487826 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.021 local terms energy: -144.571266 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -548.790397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694964 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.242 local terms energy: -135.432232 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -554.309526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.309526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014995 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.157 local terms energy: -144.136049 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -545.225764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483584 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.050 local terms energy: -140.213520 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -620.967950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.967950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.034772 (E_RNA) where: Base-Base interactions energy: -449.175 where: short stacking energy: -172.726 Base-Backbone interact. energy: 0.229 local terms energy: -172.089330 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -52.299 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.837069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.837069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105378 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.004 local terms energy: -165.513057 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041045 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.000 local terms energy: -157.018450 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.677 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -589.178976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341514 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.730 local terms energy: -151.478001 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -572.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043088 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.001 local terms energy: -145.515558 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.440700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.440700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741662 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.577 local terms energy: -138.241227 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -547.625296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790575 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -134.309111 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -557.905683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427831 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.039 local terms energy: -146.518001 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -543.390265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603328 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.019 local terms energy: -135.311496 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.316 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -554.703235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456901 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.011 local terms energy: -145.496442 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.865140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317689 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.003 local terms energy: -158.971429 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.560623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767074 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.688523 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.630 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -591.734409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002871 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.124 local terms energy: -157.290158 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.822 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -589.818973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334386 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.005 local terms energy: -152.939140 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -583.274277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357648 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.033 local terms energy: -147.187414 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -570.001571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272803 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.001 local terms energy: -151.455470 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.232 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -544.898479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235182 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.018 local terms energy: -131.633885 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -50.003 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: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -565.353275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.655169 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.123 local terms energy: -146.974167 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -559.289653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669101 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.297 local terms energy: -148.893554 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -529.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.520768 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -154.524 Base-Backbone interact. energy: 0.014 local terms energy: -139.199686 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.600473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791858 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.000 local terms energy: -168.812372 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.789 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: 318 Temperature: 0.950000 Total energy: -600.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.796340 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.000 local terms energy: -164.210353 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.441 (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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -593.825322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917480 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -155.951188 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -594.003730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394607 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.131 local terms energy: -159.553909 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.668 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -590.929880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994002 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -175.034 Base-Backbone interact. energy: -0.012 local terms energy: -154.278128 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.349 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.184539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.367195 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.000 local terms energy: -148.354214 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.015 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.124608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372153 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.020 local terms energy: -159.572611 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -552.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800957 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.248 local terms energy: -145.253507 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -558.244717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.500832 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.072 local terms energy: -145.329485 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -50.812 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: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -540.306532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999573 (E_RNA) where: Base-Base interactions energy: -405.134 where: short stacking energy: -154.223 Base-Backbone interact. energy: 0.470 local terms energy: -136.335096 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.620 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.881077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.881077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959539 (E_RNA) where: Base-Base interactions energy: -446.486 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.001 local terms energy: -164.472861 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.853 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: 319 Temperature: 0.950000 Total energy: -611.280815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.280815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500233 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.001 local terms energy: -172.749910 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.489 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -601.942309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221586 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.000 local terms energy: -162.631605 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -599.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760648 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.044 local terms energy: -160.272602 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.710 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296298 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.343118 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -580.826675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966174 (E_RNA) where: Base-Base interactions energy: -420.832 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.133935 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.994 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -570.223621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828101 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.002 local terms energy: -148.041403 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -572.273806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521758 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.506 local terms energy: -154.618832 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.378 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -550.670030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834118 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -158.578 Base-Backbone interact. energy: 0.544 local terms energy: -128.155491 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -526.344231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806328 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.259 local terms energy: -131.666848 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -47.521 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.318942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.318942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413428 (E_RNA) where: Base-Base interactions energy: -445.541 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.002 local terms energy: -167.870757 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.100267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278685 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.003 local terms energy: -162.357587 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.039 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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -590.809851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185677 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.244 local terms energy: -153.601353 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.602 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -592.387117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975249 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.000 local terms energy: -156.007307 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -50.415 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -579.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902959 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.041 local terms energy: -154.745217 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.677 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.207569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.207569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.507758 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -145.559979 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -569.820491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.667248 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.001 local terms energy: -146.768119 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -566.815545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322680 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.026 local terms energy: -156.982621 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -533.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617286 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.259 local terms energy: -126.271453 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -45.413 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -545.913533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.913533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.126061 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.001 local terms energy: -141.220469 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -608.585252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741725 (E_RNA) where: Base-Base interactions energy: -445.884 where: short stacking energy: -172.286 Base-Backbone interact. energy: 1.385 local terms energy: -164.242049 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.716258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060439 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.000 local terms energy: -167.554659 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -601.006012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135976 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.001 local terms energy: -162.646826 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -583.512837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886450 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -162.513 Base-Backbone interact. energy: 1.322 local terms energy: -158.984946 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -583.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250037 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -168.109 Base-Backbone interact. energy: 0.859 local terms energy: -155.194119 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.793 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -576.270125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636346 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.049 local terms energy: -151.824625 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -583.456462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.456462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007046 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.002 local terms energy: -160.956498 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -550.930312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321881 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.244 local terms energy: -138.130593 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925138 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.003 local terms energy: -136.605603 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -550.785623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.583421 (E_RNA) where: Base-Base interactions energy: -413.422 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.003 local terms energy: -139.415905 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -607.746330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834954 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.003 local terms energy: -166.820691 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.124688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.124688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275186 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.007 local terms energy: -157.938581 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -595.691032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207707 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.239 local terms energy: -157.455217 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -595.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607815 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.042 local terms energy: -157.115167 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.836 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.203779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.203779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283494 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.000 local terms energy: -148.315838 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -579.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.803198 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -149.978260 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -566.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294365 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.002 local terms energy: -138.830336 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -559.621072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128979 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.001 local terms energy: -146.071051 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.380 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: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -544.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227710 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.006 local terms energy: -145.510887 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -541.743056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.992349 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.014 local terms energy: -140.803023 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -613.329198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.516920 (E_RNA) where: Base-Base interactions energy: -450.350 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.001 local terms energy: -163.166018 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.027 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.480613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843889 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.017 local terms energy: -166.005528 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.177986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317108 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.002 local terms energy: -160.610849 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.940 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366490 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.002 local terms energy: -154.914555 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.070 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.188691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413696 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -163.932600 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -577.375400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995905 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.000 local terms energy: -158.248788 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.802 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.778226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940093 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -160.600 Base-Backbone interact. energy: 0.809 local terms energy: -145.787541 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -47.290 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -568.129259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594933 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.001 local terms energy: -151.033813 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.525 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -553.573740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172974 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.020 local terms energy: -155.183948 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -544.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263462 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.011 local terms energy: -141.515278 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -607.147823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195918 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -166.307 Base-Backbone interact. energy: 0.096 local terms energy: -169.466888 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597482 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.006 local terms energy: -160.040186 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -611.387784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.585373 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -180.328 Base-Backbone interact. energy: -0.002 local terms energy: -163.132128 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -593.648093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793537 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.000 local terms energy: -159.063292 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -584.855313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522367 (E_RNA) where: Base-Base interactions energy: -428.019 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.502342 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -578.366997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496009 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.007 local terms energy: -152.354022 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -561.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260694 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -163.152 Base-Backbone interact. energy: 0.272 local terms energy: -143.632190 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -565.724810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184912 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.401 local terms energy: -151.653813 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -561.132803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.295430 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.001 local terms energy: -150.803790 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -547.650475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.650475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200600 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.005 local terms energy: -139.128082 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.609140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726527 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.001 local terms energy: -157.492038 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.416 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -605.915719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.915719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009240 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.282 local terms energy: -154.318476 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078821 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.239 local terms energy: -155.833103 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -48.364 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -595.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306150 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.821 local terms energy: -166.393735 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -580.886461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.886461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072551 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.002 local terms energy: -149.898254 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -580.818207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211373 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.124 local terms energy: -156.974707 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.388230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.388230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545999 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.001 local terms energy: -157.182514 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -561.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653014 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -154.526794 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -537.968144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454872 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.014 local terms energy: -133.489182 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -544.463694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856125 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.576 local terms energy: -148.756340 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -50.013 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -608.647691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.647691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974109 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -175.434 Base-Backbone interact. energy: 0.140 local terms energy: -162.852157 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -607.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970355 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.137473 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -592.237183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.378604 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.018 local terms energy: -151.736482 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.496 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -590.069176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171799 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.293 local terms energy: -163.743079 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -577.230467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404319 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.008 local terms energy: -147.158633 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.480161 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.004 local terms energy: -155.016339 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.489 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: 326 Temperature: 1.200000 Total energy: -561.842509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.842509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149111 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.005 local terms energy: -135.509015 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -556.360313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130910 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.291 local terms energy: -149.961889 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -564.972986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139109 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.000 local terms energy: -151.046099 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -532.563274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.563274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240264 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.005 local terms energy: -135.657275 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -605.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433696 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.004 local terms energy: -162.756208 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.361188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716075 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.001 local terms energy: -159.381432 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -594.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012618 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -172.214 Base-Backbone interact. energy: -0.002 local terms energy: -148.670604 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -584.489621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781596 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -159.732492 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.095 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: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -581.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910592 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.122 local terms energy: -151.601359 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -47.613 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -577.668361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986452 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.007 local terms energy: -155.135850 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -570.097908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435053 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.773913 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -560.176255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404447 (E_RNA) where: Base-Base interactions energy: -418.279 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.001 local terms energy: -142.124428 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.325 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -551.856844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314592 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.086 local terms energy: -141.561814 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -540.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891725 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.001 local terms energy: -137.591423 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.102678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.310867 (E_RNA) where: Base-Base interactions energy: -448.490 where: short stacking energy: -172.853 Base-Backbone interact. energy: -0.003 local terms energy: -161.818557 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.992 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -611.391669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595647 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.003 local terms energy: -165.526285 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -51.711 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -591.704640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294232 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.043 local terms energy: -154.293121 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.263 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728196 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.240 local terms energy: -157.525088 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -588.743208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893896 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.000 local terms energy: -160.435162 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -578.329082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.329082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718171 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -166.950 Base-Backbone interact. energy: 0.109 local terms energy: -148.192724 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.262 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: 328 Temperature: 1.200000 Total energy: -560.962619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112797 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.652 local terms energy: -145.850241 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.742 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -566.414312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865079 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.006 local terms energy: -147.085757 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -544.329177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586932 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -153.253 Base-Backbone interact. energy: 2.028 local terms energy: -137.253055 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -47.322 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -545.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.476874 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.053 local terms energy: -139.461201 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -47.614 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.015565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254833 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.016 local terms energy: -159.005786 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.583022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.912810 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.043 local terms energy: -170.769294 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.034953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.034953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486090 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.003 local terms energy: -165.615735 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -49.175 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -584.910381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365599 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.008 local terms energy: -149.040312 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -584.893492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403443 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.576 local terms energy: -152.689107 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -568.537788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831155 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.046 local terms energy: -142.197962 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.698551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893885 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.011 local terms energy: -152.814518 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.121 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -560.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945735 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.048 local terms energy: -152.106690 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.267 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -559.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406311 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.003 local terms energy: -150.954448 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -548.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.111408 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.002 local terms energy: -134.006420 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -621.876414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.876414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970695 (E_RNA) where: Base-Base interactions energy: -447.850 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.001 local terms energy: -174.119996 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -595.502651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621893 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.006 local terms energy: -157.794987 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.826 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.469940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701470 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -153.930573 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -586.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151355 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.004 local terms energy: -154.803995 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.082 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -569.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733634 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.240 local terms energy: -149.328679 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -582.193809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534968 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.000 local terms energy: -155.698910 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -562.754870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389648 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.002 local terms energy: -147.077404 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -557.778568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.778568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969607 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.042 local terms energy: -143.049837 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -564.931966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273778 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -149.588356 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.342 (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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -540.295318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452533 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.002 local terms energy: -126.769517 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -47.073 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.895837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.982898 (E_RNA) where: Base-Base interactions energy: -450.333 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.005 local terms energy: -160.644759 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -51.239 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -598.775038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152805 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.004 local terms energy: -162.323740 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.847258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.161588 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.002 local terms energy: -158.893829 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -592.682531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842699 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.004 local terms energy: -156.923547 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.646 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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -568.606588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384707 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.218 local terms energy: -159.148689 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.702205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186848 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.174 local terms energy: -149.178863 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.606 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -566.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341219 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.001 local terms energy: -145.894836 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.599 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -548.146697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.901367 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.095 local terms energy: -141.411743 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -554.419618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835227 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.193 local terms energy: -135.106592 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -538.114155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449385 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -128.640615 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.723 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.562126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.562126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850915 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.002 local terms energy: -169.755063 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.811760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.076080 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.601695 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.448 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: 332 Temperature: 1.000000 Total energy: -591.533919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.533919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011036 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.000 local terms energy: -158.063351 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.359776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.359776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.555744 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.911851 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.050 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -581.856144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071336 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.008 local terms energy: -150.756046 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -567.920650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294771 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.001 local terms energy: -151.978738 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -567.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116589 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.000 local terms energy: -152.047153 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -566.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193516 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.609 local terms energy: -148.067087 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -558.611115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909341 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.005 local terms energy: -147.696765 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -48.672 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -546.376877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894710 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -150.562 Base-Backbone interact. energy: 0.528 local terms energy: -144.464335 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -605.132578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227732 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.000 local terms energy: -160.614336 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.216 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744111 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.001 local terms energy: -168.268160 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.780 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -594.062500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188277 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.003 local terms energy: -153.061350 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -50.709 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.666712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764663 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.004 local terms energy: -157.749905 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.264 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: 333 Temperature: 1.100000 Total energy: -593.663793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874952 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.419 local terms energy: -161.560766 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -579.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391716 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.000 local terms energy: -159.525499 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -561.755607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794350 (E_RNA) where: Base-Base interactions energy: -416.519 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.157 local terms energy: -145.118554 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -47.545 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -558.246399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808925 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.080 local terms energy: -147.495919 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.874 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -557.429440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904458 (E_RNA) where: Base-Base interactions energy: -409.182 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.078 local terms energy: -148.643831 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.480 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -533.789352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.789352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363027 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.020 local terms energy: -135.867286 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -44.226 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.412792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.412792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810116 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.044 local terms energy: -169.522975 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.331 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: 334 Temperature: 0.950000 Total energy: -601.038279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.280217 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.000 local terms energy: -162.902231 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.392 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -601.687946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000232 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -167.839528 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -590.243985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276282 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.005 local terms energy: -148.942160 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -590.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844436 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -148.655248 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.904 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -576.216479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466905 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -149.374658 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.019 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: 334 Temperature: 1.200000 Total energy: -566.354354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390840 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.006 local terms energy: -158.123644 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -570.297938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718163 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -162.291 Base-Backbone interact. energy: 0.954 local terms energy: -142.316194 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -556.678499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823912 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.182 local terms energy: -143.405176 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -543.915410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411629 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.005 local terms energy: -134.479111 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.573884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654879 (E_RNA) where: Base-Base interactions energy: -444.623 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.001 local terms energy: -163.031041 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -597.775444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901270 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.001 local terms energy: -156.097866 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.180 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -600.028382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292409 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.123 local terms energy: -156.210658 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.901849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088544 (E_RNA) where: Base-Base interactions energy: -433.481 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.168 local terms energy: -159.439653 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -580.450637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492984 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.000 local terms energy: -146.603570 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.854 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: 335 Temperature: 1.150000 Total energy: -570.373006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870638 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.002 local terms energy: -150.209559 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -551.846785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254230 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.011 local terms energy: -135.290103 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.357692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.357692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.133970 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.003 local terms energy: -140.380265 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -539.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077255 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.043 local terms energy: -132.011094 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -44.937 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -551.472590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625875 (E_RNA) where: Base-Base interactions energy: -417.124 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.127 local terms energy: -134.374559 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.802 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -610.969584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.102945 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.314 local terms energy: -167.688789 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.026 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: 336 Temperature: 0.950000 Total energy: -611.622557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735670 (E_RNA) where: Base-Base interactions energy: -450.412 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.000 local terms energy: -161.323448 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.120355 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.009 local terms energy: -152.366571 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -586.427826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584711 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.082 local terms energy: -150.412469 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -573.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732062 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.004 local terms energy: -152.736849 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -575.538884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001047 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.001 local terms energy: -160.243681 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.765933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990513 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.123 local terms energy: -152.070007 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.850 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -568.577033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034821 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.001 local terms energy: -151.327847 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -550.537937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.830239 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.042 local terms energy: -145.223134 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.428 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -544.451466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834035 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.001 local terms energy: -141.443930 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -610.788885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.788885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.384501 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.001 local terms energy: -168.985850 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.547 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -599.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424416 (E_RNA) where: Base-Base interactions energy: -437.910 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.002 local terms energy: -162.511721 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.716611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.716611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874010 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.159 local terms energy: -153.433196 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -593.563294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697841 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -164.886 Base-Backbone interact. energy: 0.096 local terms energy: -157.011249 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.597209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252771 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.182 local terms energy: -152.590901 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.838 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.012990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196877 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.012 local terms energy: -153.493844 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -571.492899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811376 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.002 local terms energy: -147.969079 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -561.650106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946772 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.002 local terms energy: -142.399911 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -553.191214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481783 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.001 local terms energy: -138.510118 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -555.384030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009817 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.023 local terms energy: -142.739393 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.891923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103850 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.290 local terms energy: -166.724843 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -606.244714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.352558 (E_RNA) where: Base-Base interactions energy: -443.135 where: short stacking energy: -166.914 Base-Backbone interact. energy: 0.603 local terms energy: -163.820873 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.174 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -604.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445112 (E_RNA) where: Base-Base interactions energy: -447.581 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.000 local terms energy: -156.863818 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -589.024912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519410 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.003 local terms energy: -156.275132 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.817 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -571.399496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734537 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.003 local terms energy: -154.644309 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -565.156895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221252 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.002 local terms energy: -139.778624 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -48.245 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.752013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237801 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.007 local terms energy: -155.010285 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -564.726722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179734 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.065 local terms energy: -150.811518 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -553.519535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869362 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.008 local terms energy: -148.933519 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -531.118530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582782 (E_RNA) where: Base-Base interactions energy: -395.798 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.107 local terms energy: -137.611610 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -612.179408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581105 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -172.059143 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.836994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865603 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.001 local terms energy: -161.851727 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.754 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: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.249809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518884 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -159.914817 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -589.865600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.865600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968681 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.800440 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -580.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187279 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.017 local terms energy: -153.513982 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -562.473560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968666 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.005 local terms energy: -141.683016 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -574.417727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.417727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551904 (E_RNA) where: Base-Base interactions energy: -423.231 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.003 local terms energy: -152.384150 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -564.892999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.998598 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.001 local terms energy: -144.558593 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.324 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -544.991429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383684 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.179 local terms energy: -132.475020 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -47.382 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -549.812159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022668 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.266 local terms energy: -137.090118 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.387650 (E_RNA) where: Base-Base interactions energy: -450.383 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.000 local terms energy: -165.039702 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -608.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897932 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.000 local terms energy: -168.356845 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -51.956 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: 340 Temperature: 1.000000 Total energy: -591.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725644 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.001 local terms energy: -156.049489 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.220389 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.046 local terms energy: -156.439925 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141028 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.009 local terms energy: -152.646651 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -570.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625722 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.003 local terms energy: -152.440663 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -584.065109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280764 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.002 local terms energy: -152.222855 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -568.156683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.156683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216689 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.003 local terms energy: -147.752803 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -551.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535404 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.005 local terms energy: -139.276166 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -547.822870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140549 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.002 local terms energy: -141.966893 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -48.624 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.183061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350023 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.024 local terms energy: -160.388466 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -607.316258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534603 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -168.561 Base-Backbone interact. energy: 0.128 local terms energy: -167.324841 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -591.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.702456 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.000 local terms energy: -151.589478 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -589.442315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480341 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.813430 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.816 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -582.786284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.786284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988749 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.001 local terms energy: -148.400835 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -584.068146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.068146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524032 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.002 local terms energy: -159.409137 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.176 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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -579.541700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883098 (E_RNA) where: Base-Base interactions energy: -426.774 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.002 local terms energy: -153.107545 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.326914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642480 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -158.516 Base-Backbone interact. energy: 0.248 local terms energy: -145.699738 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -565.172121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552189 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -141.392180 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -545.706152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.167571 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.092 local terms energy: -149.393923 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -611.612569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.612569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.733837 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.000 local terms energy: -164.996503 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.464 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: 342 Temperature: 0.950000 Total energy: -596.873319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977795 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.003 local terms energy: -161.129218 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.104 (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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -589.903833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025838 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.004 local terms energy: -151.241460 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -51.483 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: 342 Temperature: 1.050000 Total energy: -580.541664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178061 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.158 local terms energy: -163.912020 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -581.176184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414960 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.331 local terms energy: -151.485899 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.794 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -571.961606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.183740 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -150.005890 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -563.194366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383921 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.002 local terms energy: -147.495296 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -562.469614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619157 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.045 local terms energy: -147.495568 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.784601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255453 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.241 local terms energy: -143.879956 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -49.257 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -540.225324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.388627 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -151.782 Base-Backbone interact. energy: 0.197 local terms energy: -143.062026 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -608.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975609 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -168.197754 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.076 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.357973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674343 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.038 local terms energy: -154.846346 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -591.339300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994672 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.290 local terms energy: -161.242082 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -592.026728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129013 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.001 local terms energy: -157.009156 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -591.685966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120981 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.279 local terms energy: -164.319735 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.590 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -559.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434614 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.111 local terms energy: -152.063944 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.846 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -574.145275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471524 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.007 local terms energy: -146.063350 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -49.775 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -559.547912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.547912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341449 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.077 local terms energy: -147.184206 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -549.358645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.358645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875952 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.020 local terms energy: -139.231240 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -534.469410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706769 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.004 local terms energy: -121.492123 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646706 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -174.670 Base-Backbone interact. energy: 0.034 local terms energy: -158.647159 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.334601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895968 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.004 local terms energy: -168.988507 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -586.475786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649406 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.001 local terms energy: -154.306303 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713990 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.054 local terms energy: -150.518115 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.834 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -585.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737866 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.041 local terms energy: -157.759449 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -572.850869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.850869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490440 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.076 local terms energy: -148.407052 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -574.155337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396749 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.003 local terms energy: -147.329431 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.488 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -572.810085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929179 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.013 local terms energy: -146.191883 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.612088 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.005 local terms energy: -138.074579 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.890 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -522.386534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275608 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.003 local terms energy: -137.810553 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.162383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384174 (E_RNA) where: Base-Base interactions energy: -439.193 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.003 local terms energy: -161.992920 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.420081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508591 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.001 local terms energy: -155.744021 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -596.196308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.196308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373426 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.000 local terms energy: -167.063597 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.366 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: 345 Temperature: 1.050000 Total energy: -589.505037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702429 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.000 local terms energy: -166.859522 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -596.787848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366503 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.002 local terms energy: -160.286454 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -572.707117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251785 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.002 local terms energy: -153.490008 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -567.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948958 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.001 local terms energy: -143.995731 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -550.491801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602852 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.313 local terms energy: -138.561525 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -574.132095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389495 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.577 local terms energy: -152.314933 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -46.119 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -546.316165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.056835 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.052 local terms energy: -136.842626 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.989424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465764 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.003 local terms energy: -161.788183 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.637262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765587 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.705547 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -597.992203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243660 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.280 local terms energy: -170.901529 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -593.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639976 (E_RNA) where: Base-Base interactions energy: -437.177 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.122 local terms energy: -156.340846 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -589.515863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836241 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.005 local terms energy: -154.850638 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -50.962 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: 346 Temperature: 1.150000 Total energy: -575.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036069 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.002 local terms energy: -153.306555 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -563.446592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672603 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.035 local terms energy: -139.145982 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -574.360892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506471 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.006 local terms energy: -150.436159 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.780 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -545.380272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.380272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.057402 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -157.514 Base-Backbone interact. energy: 1.110 local terms energy: -138.254862 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -551.233369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639851 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.002 local terms energy: -145.545358 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.626 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.435924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.435924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570802 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.852 local terms energy: -164.636222 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.827068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479000 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.002 local terms energy: -161.709391 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -605.339166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716443 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.006 local terms energy: -169.575361 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -588.178910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697265 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.002 local terms energy: -152.675019 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -587.388082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484133 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.005 local terms energy: -161.820494 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -581.432041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508619 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.855446 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -562.034903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349012 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.006 local terms energy: -147.646976 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.325 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -562.941897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290561 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.003 local terms energy: -146.490253 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -543.083529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.083529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.886770 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.035 local terms energy: -147.960168 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -545.487285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.487285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.589222 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.024 local terms energy: -143.885160 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -606.825714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849017 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.000 local terms energy: -165.013662 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.083 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.084108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.084108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908368 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.106 local terms energy: -165.856258 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.662 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.972211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099723 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.028 local terms energy: -158.216969 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -586.036578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409437 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.417 local terms energy: -159.446606 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -577.902229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142707 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.002 local terms energy: -145.291836 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -570.175859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530643 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.004 local terms energy: -144.869942 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -564.180450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.180450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.548206 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.037 local terms energy: -147.977209 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.330 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -566.744041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.773163 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.002 local terms energy: -150.607167 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -551.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.446734 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.005 local terms energy: -150.332743 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -530.756184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.647485 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.112 local terms energy: -139.820722 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.647923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023973 (E_RNA) where: Base-Base interactions energy: -449.866 where: short stacking energy: -177.246 Base-Backbone interact. energy: 0.711 local terms energy: -157.963544 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -600.772068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238512 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.000 local terms energy: -158.808047 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.009 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.484071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.484071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592687 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.033 local terms energy: -159.178719 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -52.255 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -582.093085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293339 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.289 local terms energy: -154.049887 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.557 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -587.251649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600863 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.002 local terms energy: -157.946603 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.074 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -562.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314946 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.001 local terms energy: -145.068629 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -555.658872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816918 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.243 local terms energy: -138.167911 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -564.220112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.220112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503142 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.004 local terms energy: -153.426764 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -559.582225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093777 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.002 local terms energy: -143.984883 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -539.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.556461 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.314 local terms energy: -138.220431 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -606.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780839 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.576 local terms energy: -158.508241 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.828 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -599.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574384 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.042 local terms energy: -157.153405 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -595.731449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871867 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.004 local terms energy: -158.576404 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -587.281988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570585 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.002 local terms energy: -156.461775 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -591.527461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.527461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714432 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.520037 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.483 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.066335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.066335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372461 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.044 local terms energy: -147.429414 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -568.191622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508595 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.082 local terms energy: -139.151761 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -571.900271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.900271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444583 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -138.817694 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -544.234827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439889 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.180 local terms energy: -138.680468 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -552.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255238 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.141 local terms energy: -141.096826 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.688765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.688765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942093 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.004 local terms energy: -169.674293 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -606.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459966 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -172.664437 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -602.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644134 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.000 local terms energy: -160.152508 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.072 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: 351 Temperature: 1.050000 Total energy: -588.693379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033577 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.001 local terms energy: -150.057108 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -575.750224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109857 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.547215 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -574.544266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727865 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.005 local terms energy: -155.907053 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.125166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459615 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.006 local terms energy: -141.011814 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -558.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199611 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.003 local terms energy: -139.530238 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -547.188391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639483 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.004 local terms energy: -135.504802 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -567.709646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398247 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -156.081 Base-Backbone interact. energy: -1.338 local terms energy: -152.480933 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -605.437975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.437975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530596 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.002 local terms energy: -156.381803 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.428 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -609.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502983 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.312929 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -596.422942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753749 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.000 local terms energy: -156.454005 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -582.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081705 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.173 local terms energy: -152.261333 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -581.944184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072842 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.166 local terms energy: -153.397980 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -591.536095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661104 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.000 local terms energy: -151.090557 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -558.891569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506842 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.004 local terms energy: -138.459377 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -559.464585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599846 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.047 local terms energy: -138.820426 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.552 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -551.094043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.094043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466133 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.010 local terms energy: -144.459757 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.097 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -541.602824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.602824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794349 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.023 local terms energy: -141.008830 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.239302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612475 (E_RNA) where: Base-Base interactions energy: -444.618 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.123 local terms energy: -161.871608 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -603.114198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219768 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.416020 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.468082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759355 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -156.382935 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.939 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -590.426795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585103 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.001 local terms energy: -154.259138 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.596570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915776 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.012 local terms energy: -151.348384 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -572.020039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173641 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.012 local terms energy: -140.583154 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -48.179 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -584.889456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.153553 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.020 local terms energy: -158.929571 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.848 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -557.862388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032524 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.008 local terms energy: -145.550562 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.629 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -545.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039079 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.576 local terms energy: -140.927816 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -570.171282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735448 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.922061 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.113882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224033 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.004 local terms energy: -166.846088 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.465329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666365 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.157 local terms energy: -161.644357 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.484336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658082 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.412 local terms energy: -162.314872 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.532 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -595.813716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984900 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.244 local terms energy: -160.154282 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -51.938 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -579.547818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.831933 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.042 local terms energy: -142.489773 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.109 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.159850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497670 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -147.918295 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -578.282636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728240 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.004 local terms energy: -158.568836 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -557.316209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920224 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -139.014014 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -556.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897215 (E_RNA) where: Base-Base interactions energy: -417.206 where: short stacking energy: -155.077 Base-Backbone interact. energy: 0.192 local terms energy: -139.883229 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -540.318186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.318186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.939455 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.003 local terms energy: -142.563724 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.044 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -604.435450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545092 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.238 local terms energy: -162.419510 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -50.899 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -590.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234071 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.002 local terms energy: -161.084910 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.294 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -598.538617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887328 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.518 local terms energy: -165.709725 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.571115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815572 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.125 local terms energy: -163.733592 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.649 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -591.002104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553348 (E_RNA) where: Base-Base interactions energy: -427.815 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.001 local terms energy: -163.737674 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -574.832285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.832285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079256 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.029 local terms energy: -161.559379 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -581.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827853 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.157 local terms energy: -152.172960 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -558.187880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717456 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.002 local terms energy: -154.434436 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -545.257876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.257876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.805328 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.086 local terms energy: -132.540065 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -49.973 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -549.000819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389617 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.212 local terms energy: -131.211940 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -602.905314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061516 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.003 local terms energy: -164.746332 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.640 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344366 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.122 local terms energy: -167.236343 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.989 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -594.175802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306522 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.857198 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -589.351298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.351298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.980841 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -153.087791 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.653 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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -588.041703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428456 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.016 local terms energy: -162.788080 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -568.401027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603995 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.001 local terms energy: -154.651558 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.573 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -568.673773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774627 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.014 local terms energy: -138.286687 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -564.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851769 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.000 local terms energy: -141.368644 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.648 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -560.851616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880091 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.001 local terms energy: -144.133462 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.543 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -545.126209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604888 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.001 local terms energy: -141.153113 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118830 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.290 local terms energy: -158.942219 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.399783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753111 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.041 local terms energy: -172.495023 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -598.458616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.667417 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -157.658570 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -588.107543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240667 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.005 local terms energy: -155.163689 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -582.358991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548978 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.003 local terms energy: -153.542265 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.364 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -577.400147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779154 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.000 local terms energy: -152.281117 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -577.209149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512328 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.002 local terms energy: -150.248535 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -558.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457278 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.131 local terms energy: -143.774492 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -550.085731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.085731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503722 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.290 local terms energy: -145.543824 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -568.902208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138043 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.006 local terms energy: -141.214059 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.806 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -607.795307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.795307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841578 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.001 local terms energy: -169.118068 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -51.665 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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -580.978555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642809 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -143.360104 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -47.125 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -596.445064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.445064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930958 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.320 local terms energy: -158.973190 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.583890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.583890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756457 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.002 local terms energy: -161.794035 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.101582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374013 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.010 local terms energy: -158.531790 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -580.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.732406 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.158 local terms energy: -152.699423 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -566.175735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504969 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.017 local terms energy: -142.048323 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.399 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.532444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813223 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.002 local terms energy: -146.663641 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -49.996 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -563.281281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531054 (E_RNA) where: Base-Base interactions energy: -413.476 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -152.986514 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -554.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184374 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.001 local terms energy: -143.785104 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.790406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.790406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140103 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.001 local terms energy: -175.071784 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -53.901 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -599.286664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444102 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.001 local terms energy: -158.973645 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.824901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025138 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.007 local terms energy: -156.510289 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.223058 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.000 local terms energy: -152.743669 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -575.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542297 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -165.146 Base-Backbone interact. energy: 0.297 local terms energy: -151.902338 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -569.067480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596608 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.290 local terms energy: -162.809964 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.540 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -567.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977724 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.042 local terms energy: -144.654147 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -553.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799915 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -139.378138 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -558.256762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809771 (E_RNA) where: Base-Base interactions energy: -424.122 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.157 local terms energy: -134.530620 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -534.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.481890 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.086 local terms energy: -141.483182 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -610.234076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449246 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.003 local terms energy: -165.635024 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -610.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314835 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.002 local terms energy: -165.326925 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -598.676000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260468 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.131 local terms energy: -159.604036 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -588.771176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105370 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.347836 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -579.604316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739732 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.128 local terms energy: -144.658602 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -577.782300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.782300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077857 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.003 local terms energy: -148.749421 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.446 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -557.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693428 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.004 local terms energy: -137.607090 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -577.274497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726085 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.873121 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -559.978506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194647 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.128 local terms energy: -132.954997 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -545.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.518295 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.212 local terms energy: -143.430270 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.331 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -609.764334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.764334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040918 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.001 local terms energy: -174.571043 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.137 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.989052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346422 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.001 local terms energy: -162.033818 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.536 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -603.298218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595970 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -159.787651 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.928484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.193089 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.001 local terms energy: -162.620376 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.758 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -575.496872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885077 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -151.296616 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -583.065661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360090 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.002 local terms energy: -149.914981 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -573.056236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430090 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.018 local terms energy: -143.686904 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -567.806881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389556 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.004 local terms energy: -151.138015 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.154 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -553.962185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380176 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.014 local terms energy: -144.419321 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -543.314593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710491 (E_RNA) where: Base-Base interactions energy: -398.660 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.132 local terms energy: -144.918720 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.621907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.621907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.771562 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.000 local terms energy: -167.137750 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.168 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -595.661870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747954 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.362 local terms energy: -163.515053 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.804 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -598.882276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204380 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.709250 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.227 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.348576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583987 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.002 local terms energy: -162.457909 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -569.126240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375746 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.005 local terms energy: -139.738689 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -578.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603707 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.244 local terms energy: -153.680943 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -44.390 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: 362 Temperature: 1.200000 Total energy: -561.726986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251682 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.002 local terms energy: -155.594658 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -48.606 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: 362 Temperature: 1.250000 Total energy: -561.938200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912450 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.003 local terms energy: -142.061195 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -554.797256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176299 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.001 local terms energy: -139.192173 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -546.351770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.351770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949995 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.011 local terms energy: -137.149697 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -44.164 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.105708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.105708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437634 (E_RNA) where: Base-Base interactions energy: -449.174 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.280 local terms energy: -158.983533 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.096 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -601.916597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449825 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.001 local terms energy: -165.111249 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.008 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: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -591.345028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437168 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.024 local terms energy: -154.446273 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -51.591 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -597.699713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896637 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.395074 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.327 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -580.205631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515142 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.046 local terms energy: -150.575095 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.358551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639120 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -144.853979 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -574.468372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678642 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.041 local terms energy: -148.014606 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.194 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -568.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418370 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.019282 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.503 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -552.016182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.016182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388843 (E_RNA) where: Base-Base interactions energy: -410.976 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.049 local terms energy: -142.186206 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -545.484627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.484627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136849 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.004 local terms energy: -143.096894 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.593978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896569 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.949963 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -593.749336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923030 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.159 local terms energy: -162.035770 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -582.942926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197249 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.016 local terms energy: -160.688393 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -583.405645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852735 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.001 local terms energy: -151.806644 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.931 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -589.218416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363426 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.014 local terms energy: -157.643976 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.379811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.379811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543143 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -152.209242 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.508 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -580.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844785 (E_RNA) where: Base-Base interactions energy: -428.618 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -152.225651 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -565.792548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344542 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.039 local terms energy: -149.958905 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -564.798867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.852552 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.004 local terms energy: -142.457952 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -539.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449943 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.002 local terms energy: -139.777084 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.976 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.616743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.676434 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.003 local terms energy: -160.572238 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.130 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -598.266356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.687560 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.436 local terms energy: -166.757871 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -589.488160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.488160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720475 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.011 local terms energy: -153.113416 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.110952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.677027 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.124 local terms energy: -154.378837 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -590.347719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644867 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.575 local terms energy: -156.715100 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.618890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124885 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.001 local terms energy: -151.612584 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467562 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.241 local terms energy: -142.772741 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.957 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -567.118892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.118892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415002 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.003 local terms energy: -139.490177 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -48.787 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -560.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658319 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.157 local terms energy: -143.352511 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.306 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: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -540.871898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.209400 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.003 local terms energy: -128.130642 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.594 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.583576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.583576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765585 (E_RNA) where: Base-Base interactions energy: -449.172 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.280 local terms energy: -163.314079 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -594.837857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120890 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.279 local terms energy: -163.817653 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.729 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331533 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -160.681828 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -569.071734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.071734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700257 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.341 local terms energy: -151.028646 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.910 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -595.868849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059308 (E_RNA) where: Base-Base interactions energy: -442.983 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.000 local terms energy: -153.088531 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -575.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519788 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.004 local terms energy: -144.398731 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -566.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412740 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.011 local terms energy: -152.115693 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.742 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -555.064421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.391354 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.063 local terms energy: -140.195678 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -539.560321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.610560 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.098 local terms energy: -129.673556 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -556.327255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.327255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.545993 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.239 local terms energy: -143.456153 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.757 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -609.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584136 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.239 local terms energy: -162.227216 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -601.458549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777560 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -161.172497 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.515 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -599.174838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736214 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -178.174 Base-Backbone interact. energy: -0.001 local terms energy: -156.905629 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.510 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -578.637777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783837 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.002 local terms energy: -155.330437 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.350004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615784 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.001 local terms energy: -144.282086 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -577.269324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517161 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.123 local terms energy: -157.600306 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587236 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.075 local terms energy: -146.910364 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -543.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067967 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.007 local terms energy: -142.646904 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -570.390531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653006 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.002 local terms energy: -147.441759 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -545.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368728 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.002 local terms energy: -143.098561 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -47.331 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: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667346 (E_RNA) where: Base-Base interactions energy: -438.421 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.011 local terms energy: -173.235180 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -600.363439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846067 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.047 local terms energy: -156.121976 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.877 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.045440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139373 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.000 local terms energy: -161.942899 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -584.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186056 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.004 local terms energy: -154.701399 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.076556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213740 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.003 local terms energy: -154.277900 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -586.897121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999067 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.013 local terms energy: -149.591129 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.065 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -579.401614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417541 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.002 local terms energy: -150.234912 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -49.017 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -557.608497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104171 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.173 local terms energy: -149.527527 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -560.065566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396235 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.129 local terms energy: -145.456073 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -550.760239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990599 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.219 local terms energy: -142.211629 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.699 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.133977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.133977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.298840 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.001 local terms energy: -162.673203 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.932 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -603.730298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933366 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.003 local terms energy: -159.714576 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.294 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: 369 Temperature: 1.000000 Total energy: -593.637381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774437 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.001 local terms energy: -153.932097 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.816261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105946 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.006 local terms energy: -160.899908 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.963065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144687 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -165.981 Base-Backbone interact. energy: 0.675 local terms energy: -154.192635 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -586.321310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.790943 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.001 local terms energy: -150.779435 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -45.877 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -570.117389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649752 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.265 local terms energy: -149.100124 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -550.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.915813 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.005 local terms energy: -139.947119 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -558.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281216 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.036 local terms energy: -142.329869 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -539.989722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482545 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.020 local terms energy: -143.377722 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.055 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -601.315680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463236 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -160.091757 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -607.477816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.477816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544953 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -176.224 Base-Backbone interact. energy: -0.001 local terms energy: -161.473361 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -598.499229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753386 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.000 local terms energy: -159.606369 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -593.484946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715951 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.002 local terms energy: -164.610883 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -51.579 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.060350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267782 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.045 local terms energy: -152.566982 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -571.189971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629865 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -145.132854 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -566.257686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914283 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.009 local terms energy: -144.606380 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -558.760148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084394 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.002 local terms energy: -137.260615 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -51.340 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: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -566.993770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327425 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.002 local terms energy: -128.655520 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -541.492001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.016415 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.003 local terms energy: -145.010850 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.452002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508858 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.042 local terms energy: -160.749444 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -606.901829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097627 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.002 local terms energy: -163.886944 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.469570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613501 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -159.369899 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.570 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -591.713233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780913 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.000 local terms energy: -152.392562 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -578.722511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.074180 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.007 local terms energy: -142.213733 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.957704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294675 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.578 local terms energy: -146.726774 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -559.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612930 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.002 local terms energy: -144.796081 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -50.457 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -568.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931874 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.002 local terms energy: -143.622805 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -564.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891263 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.002 local terms energy: -145.377659 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.473 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -535.699805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.699805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.173655 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.620 local terms energy: -135.329399 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -46.487 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -608.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962993 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -175.267 Base-Backbone interact. energy: -0.002 local terms energy: -162.777446 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.536064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.783023 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.003 local terms energy: -165.381866 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -595.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553412 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -167.604 Base-Backbone interact. energy: 0.216 local terms energy: -163.432860 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.316 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -584.279382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648760 (E_RNA) where: Base-Base interactions energy: -436.157 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.004 local terms energy: -148.487782 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -585.028679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594989 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.016 local terms energy: -157.590684 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.001 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -574.831574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299392 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.007 local terms energy: -152.920542 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -567.263682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.263682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034502 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.002 local terms energy: -152.762640 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -559.096304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.391293 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.436 local terms energy: -138.552492 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -540.094823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.094823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327168 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.122 local terms energy: -138.212638 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.564 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -553.820525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.820525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536064 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.013 local terms energy: -151.288233 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.672403 (E_RNA) where: Base-Base interactions energy: -442.200 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.000 local terms energy: -165.462817 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.497394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553235 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.011 local terms energy: -159.028020 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.223920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819398 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.042 local terms energy: -162.926479 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -580.379141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605291 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.002 local terms energy: -152.648009 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -47.737 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383669 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -147.008534 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.212 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -571.966380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251457 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.001 local terms energy: -151.003124 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -578.918286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288515 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.005 local terms energy: -147.651938 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.632 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -559.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508673 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.826 local terms energy: -141.609040 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -547.137284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729042 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.060 local terms energy: -140.358334 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -548.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122201 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.069 local terms energy: -151.977704 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.636718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808088 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.041 local terms energy: -161.672303 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.478 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.810341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037168 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.001 local terms energy: -160.292491 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.741793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106587 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.281 local terms energy: -164.324628 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.318 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.112046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.112046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226788 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.001 local terms energy: -150.099490 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.672 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.760308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899563 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.002 local terms energy: -149.847014 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -581.862728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246120 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.002 local terms energy: -149.095812 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -568.745283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603107 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.281 local terms energy: -150.332647 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -574.461915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033841 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.002 local terms energy: -153.947440 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -559.345480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815888 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.282 local terms energy: -144.044523 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -556.408014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615079 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -157.882 Base-Backbone interact. energy: 0.743 local terms energy: -147.683418 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.915 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -611.607105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.607105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863134 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.003 local terms energy: -171.207693 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -52.492 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -605.424234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830509 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.002 local terms energy: -164.869333 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -592.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311457 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.000 local terms energy: -157.241890 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.935312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961423 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.007 local terms energy: -146.262043 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.423015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699164 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.249 local terms energy: -155.656551 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -582.296459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711980 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.001 local terms energy: -151.659214 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.309 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -563.779391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149356 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.007 local terms energy: -150.026004 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -557.753902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267435 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.509906 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.003 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: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -552.559034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122189 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.001 local terms energy: -144.288630 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -47.010 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -547.632598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362377 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.002 local terms energy: -139.942756 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -613.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.432590 (E_RNA) where: Base-Base interactions energy: -446.045 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.002 local terms energy: -167.385320 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.757015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931467 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.156 local terms energy: -168.594829 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -595.932500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175032 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.001 local terms energy: -156.982708 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -598.130441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538999 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.001 local terms energy: -164.210210 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -590.685107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962103 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.004 local terms energy: -160.940080 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.974203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133611 (E_RNA) where: Base-Base interactions energy: -419.284 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.400 local terms energy: -153.680656 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -578.671671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863123 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.000 local terms energy: -157.880441 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.730 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -562.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291563 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.079 local terms energy: -145.832760 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -560.402603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049996 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.082 local terms energy: -158.234371 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -539.698920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.543307 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.000 local terms energy: -130.135923 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -611.997927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.997927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215054 (E_RNA) where: Base-Base interactions energy: -451.407 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.240 local terms energy: -160.567561 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -608.995330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.995330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261022 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.000 local terms energy: -172.512110 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -594.670350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.404025 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.215 local terms energy: -159.952096 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.589 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -591.688870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.688870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823101 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.010 local terms energy: -154.820818 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -591.214546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.214546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425951 (E_RNA) where: Base-Base interactions energy: -433.542 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.004 local terms energy: -157.879996 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -595.027571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650396 (E_RNA) where: Base-Base interactions energy: -435.552 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.097472 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -575.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463928 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.005 local terms energy: -150.850404 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -554.576965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948527 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.043 local terms energy: -149.056393 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -546.670040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259740 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.281 local terms energy: -119.756311 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -548.426835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675930 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -154.349 Base-Backbone interact. energy: 0.943 local terms energy: -139.275987 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.768684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952088 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -175.162 Base-Backbone interact. energy: -0.000 local terms energy: -165.416436 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -51.079 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -601.976782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212597 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -164.783589 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -590.861120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062247 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.379110 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.556512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943971 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.006 local terms energy: -154.507060 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -598.997971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.417547 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.440842 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -578.488922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738978 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -155.244368 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.578267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895473 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.001 local terms energy: -150.701585 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.280038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326835 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.005 local terms energy: -139.741612 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -48.064 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -547.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.524146 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -154.059 Base-Backbone interact. energy: 0.162 local terms energy: -145.559546 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -522.426304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698783 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.011 local terms energy: -131.085165 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.898272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.898272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141244 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -167.708 Base-Backbone interact. energy: 0.118 local terms energy: -168.865474 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.826 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.147217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.600180 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.712716 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -50.519 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -593.058956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128701 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.002 local terms energy: -152.514238 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.108923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717988 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.043 local terms energy: -156.376622 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.025705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.025705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397344 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.003 local terms energy: -157.656187 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.953 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.655393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.655393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094872 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.002 local terms energy: -150.220956 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -557.608631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180405 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.659 local terms energy: -150.829700 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.191 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.641668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.641668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053580 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.001 local terms energy: -132.678279 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -548.047608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.047608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268488 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.003 local terms energy: -140.157849 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -48.363 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: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -557.143439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.765094 (E_RNA) where: Base-Base interactions energy: -419.472 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.282 local terms energy: -138.011314 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -47.943 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.935796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.126036 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.000 local terms energy: -163.951114 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.437350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538251 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.003 local terms energy: -163.177271 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -593.054315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135406 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -158.210366 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.344130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.594802 (E_RNA) where: Base-Base interactions energy: -428.899 where: short stacking energy: -158.644 Base-Backbone interact. energy: 0.202 local terms energy: -155.897719 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.010 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -590.595365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792907 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.030478 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -574.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061735 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -147.262569 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -545.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376220 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.014 local terms energy: -140.473184 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -45.223 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -559.190409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821765 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.008 local terms energy: -139.834770 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -51.102 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -550.231648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489735 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -136.200244 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -525.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254952 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.023 local terms energy: -145.091716 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682774 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -177.283 Base-Backbone interact. energy: -0.001 local terms energy: -160.446423 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -595.072840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330169 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.002 local terms energy: -149.709440 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773846 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.001 local terms energy: -159.086667 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.485 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -602.060600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.445139 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.003 local terms energy: -169.096642 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -575.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723025 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.003 local terms energy: -151.247195 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.118764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450511 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.181 local terms energy: -147.880582 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.326 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.200626 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.000 local terms energy: -150.525172 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -560.710262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975161 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.323 local terms energy: -151.880997 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.010 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -561.791891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883035 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -153.725 Base-Backbone interact. energy: 0.403 local terms energy: -149.800492 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.322 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: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -536.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492891 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.030 local terms energy: -140.035422 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -48.275 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: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -607.933601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149782 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.000 local terms energy: -162.621716 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.550 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: 382 Temperature: 0.950000 Total energy: -600.230802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686201 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.606596 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.790 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -598.886411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207382 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.003 local terms energy: -164.621946 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.848 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: 382 Temperature: 1.050000 Total energy: -590.184199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579017 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.006 local terms energy: -156.065214 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.209 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.859516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092574 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.280 local terms energy: -158.176102 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -568.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328017 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.048 local terms energy: -148.008741 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.323177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.323177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531528 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.079 local terms energy: -152.480624 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -555.368754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746154 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -160.088 Base-Backbone interact. energy: 0.142 local terms energy: -130.709755 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -573.089080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603922 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.004 local terms energy: -158.444021 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -557.790259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068394 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.005 local terms energy: -140.009416 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -621.211519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.211519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.354932 (E_RNA) where: Base-Base interactions energy: -450.356 where: short stacking energy: -176.081 Base-Backbone interact. energy: -0.001 local terms energy: -170.998094 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.957289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173011 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.124 local terms energy: -166.478207 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597924 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.123 local terms energy: -164.187284 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -592.428924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510499 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -156.627512 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -586.047035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.047035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304715 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.314 local terms energy: -167.019212 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.838818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036039 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -149.328840 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.118445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156779 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.012 local terms energy: -138.940851 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.971 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -574.665227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796900 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.488 local terms energy: -143.592365 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -543.905792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279392 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.015 local terms energy: -124.973898 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -554.583828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936975 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.001 local terms energy: -147.223425 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -46.721 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -608.909369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406700 (E_RNA) where: Base-Base interactions energy: -436.126 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -173.280257 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -52.331 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.845993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.845993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.108286 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.049177 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.414818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797627 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.001 local terms energy: -154.290836 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.818 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.266753 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.280 local terms energy: -158.789344 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.422903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736911 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -157.574 Base-Backbone interact. energy: 0.038 local terms energy: -156.218654 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -587.052732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589238 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.484 local terms energy: -153.511744 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.811331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.811331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375065 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.017 local terms energy: -152.991526 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -567.229946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.597675 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.631 local terms energy: -141.000296 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -562.025365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247305 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.002 local terms energy: -150.621959 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.002 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -534.503680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.503680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556355 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -145.435 Base-Backbone interact. energy: 2.321 local terms energy: -131.703568 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.474607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627869 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.122 local terms energy: -162.762972 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.090535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.090535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132785 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.000 local terms energy: -168.777077 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -52.143 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -605.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.576111 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.000 local terms energy: -164.975741 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -52.697 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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.943787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.224496 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.007 local terms energy: -155.444513 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -570.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.140234 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -152.543316 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.425192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672145 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.001 local terms energy: -145.744853 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -569.917951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232803 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.000 local terms energy: -145.004090 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -580.306211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036962 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.082 local terms energy: -158.101981 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -558.399911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964062 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.004 local terms energy: -150.394947 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.235 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: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -533.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.357898 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.162 local terms energy: -119.942053 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -44.689 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -614.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062637 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.419997 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.625646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642797 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.158 local terms energy: -167.445655 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.294122 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.230153 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -594.320386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.320386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361945 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.052384 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -46.337 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -584.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761317 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -161.925219 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.943 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -584.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423597 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.003 local terms energy: -160.117370 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.062 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -573.719701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850052 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.006 local terms energy: -147.485698 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -48.677 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -543.451861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367844 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.006 local terms energy: -142.169642 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -558.485357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761754 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.122 local terms energy: -147.336623 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -558.407246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839360 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.010 local terms energy: -135.980271 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -611.348835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467444 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.000 local terms energy: -172.712236 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -606.803082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023949 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.000 local terms energy: -164.479172 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -595.514695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720474 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.165 local terms energy: -152.836940 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -582.237838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522646 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.003 local terms energy: -147.821275 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.098817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.098817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377409 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -157.743533 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.635688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339291 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.005 local terms energy: -148.847861 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.694 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -568.051072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508601 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.010 local terms energy: -151.894776 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -555.351360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.351360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009663 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -160.904 Base-Backbone interact. energy: 1.994 local terms energy: -142.391794 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -540.479228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022302 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.006 local terms energy: -135.065320 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -45.158 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -544.481028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829546 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.005 local terms energy: -133.208435 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -605.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.694872 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.041 local terms energy: -167.525619 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.977751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478702 (E_RNA) where: Base-Base interactions energy: -436.958 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.122 local terms energy: -164.398949 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.691 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -586.912485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120801 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.200 local terms energy: -162.765879 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -589.679397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003359 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.007 local terms energy: -159.890498 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.313 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: 388 Temperature: 1.100000 Total energy: -586.644097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902894 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.163 local terms energy: -160.003972 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.902 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.034660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334811 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.280 local terms energy: -159.851434 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.845 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -567.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513278 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.021 local terms energy: -140.851471 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -551.510222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249564 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.011 local terms energy: -146.612226 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -536.559337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212209 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.016 local terms energy: -129.255807 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -550.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668024 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.219 local terms energy: -128.975536 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.543 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.462480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.462480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562753 (E_RNA) where: Base-Base interactions energy: -445.593 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.004 local terms energy: -160.965937 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.390612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810685 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.001 local terms energy: -165.392739 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -603.078432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280246 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.043 local terms energy: -163.807705 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -595.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473533 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.005 local terms energy: -164.994134 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -590.052861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205238 (E_RNA) where: Base-Base interactions energy: -438.332 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.460 local terms energy: -151.413326 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -582.576754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204891 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.002 local terms energy: -154.611960 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -561.224752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442632 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.240 local terms energy: -147.654945 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -543.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228921 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.037 local terms energy: -137.410425 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.501 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -560.608249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976860 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.007 local terms energy: -153.363552 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -534.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438570 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.014 local terms energy: -128.801502 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -47.980 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.891934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.079442 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.004 local terms energy: -164.908046 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -606.839259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.839259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210820 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.156 local terms energy: -171.834250 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -603.544775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814495 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.002 local terms energy: -158.355449 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.016 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -588.237642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698134 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -165.151555 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -591.625739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015703 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.001 local terms energy: -161.096535 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.778 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -588.296821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844836 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.000 local terms energy: -154.576112 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.495 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -576.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882771 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.002 local terms energy: -154.376529 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -546.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252444 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.002 local terms energy: -143.320919 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -539.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486485 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.007 local terms energy: -129.112782 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -48.430 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.809999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084727 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.001 local terms energy: -144.591841 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.039423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280178 (E_RNA) where: Base-Base interactions energy: -448.681 where: short stacking energy: -177.968 Base-Backbone interact. energy: -0.001 local terms energy: -164.042670 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -612.885304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.885304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924243 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.165 local terms energy: -174.650082 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -604.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537586 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.001 local terms energy: -167.060983 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -593.800424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229795 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -167.784681 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.533 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.231844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379958 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.670677 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.801358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857959 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -154.349618 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -553.765582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122659 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.029 local terms energy: -157.086487 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -558.361351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776050 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.126 local terms energy: -156.687978 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.013 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -538.068953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.068953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.728478 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -141.933 Base-Backbone interact. energy: 1.549 local terms energy: -148.844086 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.730 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -533.424544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.424544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033885 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.010 local terms energy: -127.863542 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -47.200 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147279 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.044 local terms energy: -164.071909 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -613.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537503 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.042 local terms energy: -167.675421 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -590.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325799 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.002 local terms energy: -154.031411 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -585.512059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.512059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745143 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.007 local terms energy: -156.480617 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -591.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444437 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.218064 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -578.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966537 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -154.625749 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -565.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321192 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.006 local terms energy: -142.798366 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -562.202215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586736 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -165.608 Base-Backbone interact. energy: 1.580 local terms energy: -149.304228 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -535.601440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.002214 (E_RNA) where: Base-Base interactions energy: -390.779 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.081 local terms energy: -145.141699 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -518.101856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.497177 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.066 local terms energy: -122.972640 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.870761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115531 (E_RNA) where: Base-Base interactions energy: -447.908 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.045 local terms energy: -156.163344 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129181 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.042 local terms energy: -161.890438 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -49.791 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.895369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011287 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.745012 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -593.061048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164593 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.042 local terms energy: -163.947157 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.807 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -584.711883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806729 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.003 local terms energy: -153.621970 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -569.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838113 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.122 local terms energy: -155.181360 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.165 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -558.424724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486430 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.004 local terms energy: -141.794794 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -549.162029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.678834 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.004 local terms energy: -134.234904 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -45.552 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: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -547.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756929 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.072 local terms energy: -134.111691 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -524.029344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.029344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297014 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.063 local terms energy: -133.797729 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -42.902 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -604.478879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.478879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853901 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.004 local terms energy: -173.165163 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.435 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -606.668153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859509 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.390934 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -602.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865451 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.001 local terms energy: -173.917242 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -598.389120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857107 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.008 local terms energy: -165.262445 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.907205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229403 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.134 local terms energy: -152.619355 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -592.912391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980122 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.029131 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.203 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -550.435429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.435429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966374 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.292 local terms energy: -142.758475 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.311 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -567.591094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799394 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.289 local terms energy: -153.136437 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -530.574241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.574241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.752924 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -151.555 Base-Backbone interact. energy: 1.648 local terms energy: -127.660956 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -542.231356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.622894 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.055 local terms energy: -142.464911 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.271322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520537 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.004 local terms energy: -160.259567 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -608.083991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400578 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -166.775304 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.294050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415012 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.003 local terms energy: -159.801862 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -596.121485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.343827 (E_RNA) where: Base-Base interactions energy: -432.574 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -163.769250 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -584.016718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445398 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.024 local terms energy: -159.617633 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -573.189993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626262 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.002 local terms energy: -148.419903 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.944 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.794221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356703 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.000 local terms energy: -150.162201 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -551.829281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.829281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142229 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.010 local terms energy: -139.404940 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -562.957689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.957689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289913 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -147.749927 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -561.493620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737811 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.003 local terms energy: -142.614527 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -606.015138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.015138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152370 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.120040 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.451 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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.822469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.038994 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.163 local terms energy: -161.212224 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.923 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.676497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867121 (E_RNA) where: Base-Base interactions energy: -444.544 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.321388 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -597.163351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380717 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.158 local terms energy: -154.193212 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.371 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -581.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957116 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.010 local terms energy: -152.969973 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -580.538805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689245 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.002 local terms energy: -157.036852 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.298 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: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -554.692272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.959364 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.001 local terms energy: -147.697941 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.858 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -556.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191093 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.008 local terms energy: -145.327466 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -579.691240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795435 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.005 local terms energy: -151.831653 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -553.162558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294047 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -150.497 Base-Backbone interact. energy: 0.421 local terms energy: -148.350013 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.191 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.830713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.830713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924192 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.001 local terms energy: -173.956960 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -597.243231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493182 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -160.355168 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -590.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051628 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.003 local terms energy: -158.342916 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.661 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -592.469411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.469411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938557 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.992970 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391788 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.002 local terms energy: -163.526055 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.447 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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -578.048000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132009 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.001 local terms energy: -145.553362 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -582.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.015890 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.008 local terms energy: -160.436619 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -571.140512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038318 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -149.115702 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -555.652948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065088 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.368 local terms energy: -145.104497 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -555.336408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.336408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547181 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.011 local terms energy: -140.412399 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.546 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625504 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -174.843 Base-Backbone interact. energy: -0.042 local terms energy: -167.344107 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.687632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958873 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.001 local terms energy: -157.930957 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -600.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733805 (E_RNA) where: Base-Base interactions energy: -436.515 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.288 local terms energy: -163.930892 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.812 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -598.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066107 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -158.272790 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -592.687426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182298 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.124 local terms energy: -165.166174 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.476956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815815 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -157.832512 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -571.000382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397460 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.295 local terms energy: -145.893652 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -51.324 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -557.008955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.008955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236453 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.160 local terms energy: -144.763804 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -564.853278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191706 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.711 local terms energy: -141.756432 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -540.312614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796046 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.003 local terms energy: -137.705934 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.023 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.304969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374221 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.002 local terms energy: -166.337988 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.803 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.417420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677280 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -174.466480 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -587.800694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.880448 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -151.843852 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.183855 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.002 local terms energy: -160.123876 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -585.217133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369122 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.279 local terms energy: -145.264668 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.401 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650177 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.001 local terms energy: -147.392134 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -575.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024304 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -154.538488 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -566.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071372 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.081 local terms energy: -153.391013 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.679 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -553.732689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221430 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.005 local terms energy: -143.905092 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -532.750467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.401254 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.005 local terms energy: -127.264902 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -608.915715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186491 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.731 local terms energy: -167.606594 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.652375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.057874 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.314 local terms energy: -167.832147 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.219 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -599.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119971 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -168.241 Base-Backbone interact. energy: 0.301 local terms energy: -164.159377 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.878 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.047021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.047021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174222 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.001 local terms energy: -156.488229 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -580.652112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766286 (E_RNA) where: Base-Base interactions energy: -432.232 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -150.731725 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -578.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.052956 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.007 local terms energy: -153.506672 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.310 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.317963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726477 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.018 local terms energy: -143.905066 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.523899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.523899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353298 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.013 local terms energy: -145.829434 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -552.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965761 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.001 local terms energy: -132.161671 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -546.015019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195885 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.041 local terms energy: -136.080721 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.398999 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.364 local terms energy: -168.367382 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -53.237 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -601.678794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.790316 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.000 local terms energy: -159.189743 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.846 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.213314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484839 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -158.754202 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -598.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902989 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.002 local terms energy: -156.358015 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -575.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427431 (E_RNA) where: Base-Base interactions energy: -424.342 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.003 local terms energy: -152.082328 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -47.653 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.962225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.962225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055810 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.131 local terms energy: -146.113626 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -567.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063108 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.003 local terms energy: -147.972189 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.383909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.383909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530406 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.002 local terms energy: -137.502947 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.793 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -562.987351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175217 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -143.994477 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.103 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -551.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151100 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.009 local terms energy: -144.275990 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.773 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.561312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.561312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820898 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -174.147 Base-Backbone interact. energy: -0.003 local terms energy: -156.880370 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.221050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288296 (E_RNA) where: Base-Base interactions energy: -442.525 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.002 local terms energy: -159.761253 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.291193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592022 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.062 local terms energy: -156.220161 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.915678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008225 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.002 local terms energy: -159.190224 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.061746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438027 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.001 local terms energy: -150.033591 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -575.044718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245160 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.001 local terms energy: -152.547688 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.273 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: 402 Temperature: 1.200000 Total energy: -572.753214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088783 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.001 local terms energy: -155.375409 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -556.695843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952146 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.282 local terms energy: -142.016445 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.650 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -551.428141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786772 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.479 local terms energy: -144.527063 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -556.103796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816626 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.003 local terms energy: -139.908409 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.480455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.480455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743743 (E_RNA) where: Base-Base interactions energy: -437.493 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.367 local terms energy: -166.883157 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156508 (E_RNA) where: Base-Base interactions energy: -437.301 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.006 local terms energy: -158.849395 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.413 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.715377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785969 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.001 local terms energy: -156.955087 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -585.295585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365934 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.001 local terms energy: -145.590835 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -579.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991946 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.087 local terms energy: -160.840634 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542240 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.007 local terms energy: -147.642725 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -569.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130276 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.021 local terms energy: -143.732990 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.804 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -562.852224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710661 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.006 local terms energy: -156.742100 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -535.087441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.087441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686355 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.212 local terms energy: -128.130755 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -551.682031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804795 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.069 local terms energy: -133.914923 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521751 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.020 local terms energy: -170.646065 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -605.590917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807872 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.008 local terms energy: -163.012194 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.410400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.503743 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.420 local terms energy: -163.359508 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -586.093590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521706 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.002 local terms energy: -162.658080 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -583.368306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576542 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.133 local terms energy: -157.225247 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -579.926377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404357 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.991976 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.340 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -567.592126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917090 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.240 local terms energy: -136.189272 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -551.867218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576086 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.004 local terms energy: -141.773801 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -545.308233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.308233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838254 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.019 local terms energy: -128.027783 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -531.498611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.498611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945709 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.002 local terms energy: -128.634775 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.909199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.909199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338303 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.544690 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.229440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417208 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -163.111433 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.224 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: 405 Temperature: 1.000000 Total energy: -592.081179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306857 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.002 local terms energy: -164.080170 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.465 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -593.027247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281674 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.004 local terms energy: -150.523340 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.001 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.471934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807989 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.174 local terms energy: -158.371035 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -573.963973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151876 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -172.622 Base-Backbone interact. energy: -0.001 local terms energy: -145.200441 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.354 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -570.420207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731119 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.631 local terms energy: -151.921136 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -561.330075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157583 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.421 local terms energy: -149.526176 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -545.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560570 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.002 local terms energy: -131.084024 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -47.457 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -534.590536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496748 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.885 local terms energy: -136.960495 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -612.457416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.457416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.668473 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -173.126353 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -605.023792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117940 (E_RNA) where: Base-Base interactions energy: -448.072 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.058 local terms energy: -156.988846 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -584.546677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751019 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.004 local terms energy: -164.219975 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.402223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595578 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.001 local terms energy: -150.442537 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -590.717491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989159 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.296 local terms energy: -152.869461 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -575.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349974 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.003 local terms energy: -146.956241 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.566 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: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -570.967321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128932 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.001 local terms energy: -148.960167 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -571.790290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207510 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.168 local terms energy: -167.437279 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -548.266099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619170 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.002 local terms energy: -133.635879 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -550.044133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.076308 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.002 local terms energy: -136.957821 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -615.659184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.130436 (E_RNA) where: Base-Base interactions energy: -448.252 where: short stacking energy: -177.023 Base-Backbone interact. energy: -0.041 local terms energy: -167.837541 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -52.987 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.084119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.084119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224379 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -162.903258 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.355020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812730 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.008 local terms energy: -162.388761 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.925 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -597.324910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507383 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.000 local terms energy: -156.025149 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.091987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.091987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389445 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.002 local terms energy: -147.290683 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.434 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.002600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136701 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.602 local terms energy: -147.372931 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.131 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.469845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843078 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.008 local terms energy: -147.955466 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.589 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.676090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783113 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.002 local terms energy: -151.663053 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.296 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -552.286134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.286134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894932 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.001 local terms energy: -140.786837 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -544.018402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.313166 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.244 local terms energy: -129.657076 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.147 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -604.873608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.254205 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.024 local terms energy: -159.083096 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.381 (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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -614.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118523 (E_RNA) where: Base-Base interactions energy: -440.359 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.043 local terms energy: -173.717026 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -52.688 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.209278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282272 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.000 local terms energy: -162.499975 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -594.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608657 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.000 local terms energy: -161.126852 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.275 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -583.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215524 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.041 local terms energy: -154.761519 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -579.210984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481142 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.010 local terms energy: -148.534513 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -554.581036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660622 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.088 local terms energy: -136.320849 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -556.810690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.810690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.056500 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.043 local terms energy: -148.070338 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.770 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: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -547.086540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624788 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -143.695759 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.769 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.944567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206037 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.012 local terms energy: -129.777580 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -46.502 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.258321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338110 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -175.893 Base-Backbone interact. energy: -0.240 local terms energy: -157.285077 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -609.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.056952 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -170.063 Base-Backbone interact. energy: -0.213 local terms energy: -171.195859 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -598.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078661 (E_RNA) where: Base-Base interactions energy: -450.502 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.001 local terms energy: -148.575910 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.234 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -599.405301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927930 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.002 local terms energy: -163.238597 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.608249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104211 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.004 local terms energy: -166.696784 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -570.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394063 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.255 local terms energy: -150.425733 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -552.606956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203397 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.001 local terms energy: -142.240073 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -547.170664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900885 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.000 local terms energy: -139.736330 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -550.570277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.570277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771098 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.243 local terms energy: -136.478186 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -542.355288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.355288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885541 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.086 local terms energy: -133.197927 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -613.088663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.088663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.237959 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.986704 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -607.457023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565803 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.515534 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -603.821144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913401 (E_RNA) where: Base-Base interactions energy: -444.499 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.001 local terms energy: -159.413314 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.850 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.568405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153988 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.000 local terms energy: -159.897044 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.219 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.625647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.105140 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -167.901143 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.339 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.495707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699726 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.054 local terms energy: -146.881616 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -564.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376668 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.007 local terms energy: -141.864446 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -542.738485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948353 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.761 local terms energy: -140.596889 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.330 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: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -554.745177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.745177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411857 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.010 local terms energy: -154.331691 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.218 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -542.611871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.611871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893688 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.006 local terms energy: -138.839633 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.129990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.294006 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.001 local terms energy: -162.846189 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.667 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.492877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646789 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -170.610 Base-Backbone interact. energy: 0.451 local terms energy: -162.703406 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -604.801997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.801997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909747 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.239 local terms energy: -165.904737 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -592.408053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625753 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.005 local terms energy: -159.010434 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.177 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -587.660014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.105388 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.530421 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.044229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.044229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557704 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.002 local terms energy: -154.693513 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -45.395 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -555.634965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829570 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.185 local terms energy: -138.299701 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -560.084933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173936 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.163 local terms energy: -138.854391 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -49.398 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494277 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.049 local terms energy: -138.772260 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.885 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: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -542.426572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.227916 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.002 local terms energy: -141.877552 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.260 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.844379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.951953 (E_RNA) where: Base-Base interactions energy: -452.791 where: short stacking energy: -178.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.159784 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -53.279 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -600.254332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565473 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.006 local terms energy: -161.585839 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -601.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833324 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.000 local terms energy: -165.596632 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -595.132261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416501 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -175.676 Base-Backbone interact. energy: -0.002 local terms energy: -152.412111 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.795680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139279 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.009 local terms energy: -156.958290 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -52.042 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -570.930360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454743 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.006 local terms energy: -155.018227 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.384381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613994 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.006 local terms energy: -151.776749 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -566.069315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.069315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786861 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.462 local terms energy: -150.814078 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -49.260 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -557.177341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.177341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695316 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.063 local terms energy: -144.574894 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -48.407 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -561.697590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827229 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.003 local terms energy: -148.724524 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.256389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.256389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374687 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.003 local terms energy: -161.013398 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.927828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003512 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.001 local terms energy: -160.392137 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.356339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429003 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.005 local terms energy: -167.131485 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -585.401275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639405 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.072 local terms energy: -163.363827 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -582.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510981 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.004 local terms energy: -155.313425 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -567.773312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118121 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -139.717027 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -564.384583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619348 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.002 local terms energy: -148.801715 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -566.951513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200177 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.006 local terms energy: -143.854234 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -550.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787065 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.005 local terms energy: -143.848495 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -51.041 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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -546.322227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986420 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.054 local terms energy: -142.224764 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -610.707112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.707112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849748 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.019 local terms energy: -164.921003 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.771563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078708 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -160.091986 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.349 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250619 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -169.324289 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.292620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388193 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.002 local terms energy: -166.259151 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.668 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483247 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.718488 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.219849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.368396 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.005 local terms energy: -146.985870 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -578.849026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174842 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.003 local terms energy: -147.758827 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.381 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -567.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970556 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.042 local terms energy: -147.033511 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -558.448403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064772 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.002 local terms energy: -143.010804 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -552.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038593 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.002 local terms energy: -137.210086 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.368 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -615.412406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.412406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.734639 (E_RNA) where: Base-Base interactions energy: -447.540 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.005 local terms energy: -168.189666 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.589540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794476 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.948320 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.407 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.110921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441012 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.005 local terms energy: -157.544212 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155484 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.000 local terms energy: -162.624524 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -580.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709471 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.005 local terms energy: -159.289654 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -51.598 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -588.279154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396381 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.002 local terms energy: -149.465912 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -569.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.483718 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.009 local terms energy: -145.016740 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -564.236331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384901 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.001 local terms energy: -141.965184 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.833 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.948857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366767 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.198 local terms energy: -130.534110 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -555.953468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.953468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538440 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.003 local terms energy: -140.151464 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -605.893333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.146594 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.003 local terms energy: -158.395416 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.202 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.676912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912272 (E_RNA) where: Base-Base interactions energy: -441.991 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.002 local terms energy: -154.918892 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -598.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374674 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -165.967 Base-Backbone interact. energy: 0.340 local terms energy: -162.350208 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.259870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.259870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.556757 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.004 local terms energy: -153.617332 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.035337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254414 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -164.296 Base-Backbone interact. energy: 0.139 local terms energy: -151.764642 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -575.068716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254028 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.007 local terms energy: -152.799087 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -46.906 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -573.359921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579321 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -144.581278 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -561.507393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866088 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.009 local terms energy: -150.894272 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -562.042360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546062 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.005 local terms energy: -148.184416 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.048 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: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -541.196035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623330 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.003 local terms energy: -120.578979 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -47.022 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -613.911636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.181873 (E_RNA) where: Base-Base interactions energy: -449.652 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.199 local terms energy: -164.331307 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075764 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.002 local terms energy: -162.159682 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -592.572426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659838 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.095 local terms energy: -160.622991 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.760561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158741 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.124 local terms energy: -164.043898 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.893111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854246 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -162.562207 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -580.454845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727467 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -156.536529 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.041390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405359 (E_RNA) where: Base-Base interactions energy: -427.302 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -149.102472 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -50.415 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -572.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963921 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.004 local terms energy: -154.344795 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -554.877519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367010 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.003 local terms energy: -139.393414 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -48.207 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -552.914761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.078353 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.004 local terms energy: -129.979553 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -603.844922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951574 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.174809 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -609.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.149297 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.002 local terms energy: -166.944355 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.248 (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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -592.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533992 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -164.888 Base-Backbone interact. energy: 0.054 local terms energy: -162.334689 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.047 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -592.404504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.601755 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.043 local terms energy: -160.258637 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.088 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -585.953865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496527 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.004 local terms energy: -159.540766 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.663703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966098 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.306 local terms energy: -163.393493 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -563.385978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.385978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565897 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.002 local terms energy: -145.910241 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -568.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513986 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.004 local terms energy: -153.979254 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -558.394032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909414 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.003 local terms energy: -149.977422 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -530.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611945 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.007 local terms energy: -131.528990 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.440951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.663315 (E_RNA) where: Base-Base interactions energy: -451.408 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.001 local terms energy: -159.254285 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.663822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131491 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.000 local terms energy: -165.742638 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -599.886453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078922 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.048 local terms energy: -167.373602 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -589.117561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250405 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -164.973 Base-Backbone interact. energy: -0.000 local terms energy: -160.215281 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -586.283880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678393 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -153.989064 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -48.414 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -572.183193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547200 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.001 local terms energy: -150.755032 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -563.087826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490861 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.002 local terms energy: -137.188786 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -571.791868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080745 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.005 local terms energy: -147.148532 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -571.558814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744805 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.002 local terms energy: -151.244114 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -547.703403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020387 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.009 local terms energy: -148.951896 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.287936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476729 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.004 local terms energy: -167.969409 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.679027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.924910 (E_RNA) where: Base-Base interactions energy: -444.366 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.001 local terms energy: -164.558247 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.594374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706906 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.148 local terms energy: -160.102799 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.010682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.010682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362537 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -155.165755 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -582.697878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766405 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.001 local terms energy: -153.579452 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.217928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545372 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.042 local terms energy: -150.081300 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -566.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450368 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.071 local terms energy: -141.363486 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -561.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459043 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.000 local terms energy: -150.242772 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -552.542424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774829 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.003 local terms energy: -134.012699 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.280 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -535.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.604386 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -127.378682 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -614.841236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018694 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -178.353 Base-Backbone interact. energy: -0.016 local terms energy: -168.068526 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -597.431334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549796 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.017 local terms energy: -156.281564 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -587.385971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651468 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.001 local terms energy: -152.331184 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.255019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618323 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.082 local terms energy: -160.460707 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -593.072401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823482 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.003 local terms energy: -163.254515 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.618 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -570.717483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153326 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.123 local terms energy: -148.862413 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.076 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -577.198997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583850 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.002 local terms energy: -146.848534 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -48.765 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -563.152585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564635 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.250 local terms energy: -145.388239 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -561.029207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373426 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.003 local terms energy: -144.267889 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -553.325749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.543387 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.044 local terms energy: -142.051747 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.292558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553966 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.008 local terms energy: -157.095412 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.570174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.570174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752382 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.012 local terms energy: -162.970396 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -589.117797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290024 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.063 local terms energy: -150.897770 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.040340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235629 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.001 local terms energy: -159.859114 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -577.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214752 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -151.270710 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.410 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -580.488205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977371 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -164.031710 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.850 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -568.719869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455158 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.280 local terms energy: -157.000509 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -574.293957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548424 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.241 local terms energy: -150.589824 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -51.293 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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -553.521347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.863426 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.003 local terms energy: -145.087227 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.943 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -540.293255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.293255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803991 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.161 local terms energy: -140.070124 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -46.008 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.001257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.001257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499798 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.282 local terms energy: -177.299584 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.906 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: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -608.364921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.364921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435710 (E_RNA) where: Base-Base interactions energy: -446.726 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.124 local terms energy: -162.981897 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -587.944176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172394 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.021 local terms energy: -160.870250 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.243720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420197 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.002 local terms energy: -153.813015 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.095 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425419 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.006 local terms energy: -152.014795 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -51.113 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -581.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450016 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.002 local terms energy: -151.187988 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -579.917389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.917389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241644 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -148.904437 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.977 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -567.414730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.414730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.905164 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -163.458 Base-Backbone interact. energy: 1.654 local terms energy: -146.609743 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -558.956959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.956959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.379180 (E_RNA) where: Base-Base interactions energy: -417.237 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.001 local terms energy: -142.140999 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -538.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981657 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.036 local terms energy: -139.111999 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -46.539 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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -603.871635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.064683 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.003 local terms energy: -165.818745 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.665 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -595.017037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.423275 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.004 local terms energy: -163.305433 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -598.257385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728912 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.071 local terms energy: -169.259044 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.217155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637387 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.818917 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -590.054922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183028 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.002 local terms energy: -158.119282 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.685914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158110 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -164.232 Base-Backbone interact. energy: 0.679 local terms energy: -151.793464 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -584.296838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705781 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.216 local terms energy: -159.683190 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -566.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633717 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.165 local terms energy: -149.311026 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -548.121586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501825 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.003 local terms energy: -141.730700 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -542.029245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.806472 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.301 local terms energy: -140.137805 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.934248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.934248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.046841 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.001 local terms energy: -166.924043 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.513 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182925 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.042 local terms energy: -170.201708 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -52.151 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: 425 Temperature: 1.000000 Total energy: -599.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476075 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.052 local terms energy: -162.260234 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -579.113588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.321664 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -161.724 Base-Backbone interact. energy: 0.582 local terms energy: -153.067058 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.586 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.278900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322457 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.003 local terms energy: -154.205662 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -577.064954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471578 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.003 local terms energy: -154.741638 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.847 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -584.502506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626698 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.813277 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -568.630374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327254 (E_RNA) where: Base-Base interactions energy: -415.689 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.008 local terms energy: -153.630530 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -544.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674657 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.024 local terms energy: -143.813980 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -47.975 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: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -550.041641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.921101 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.212 local terms energy: -134.495418 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -45.443 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -602.506250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693451 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.083 local terms energy: -165.722315 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.175 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: 426 Temperature: 0.950000 Total energy: -597.424605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.424605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757437 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.008 local terms energy: -162.150611 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.916031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038184 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.221993 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -586.034706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114904 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.004 local terms energy: -162.337423 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -584.599633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.599633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988711 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.292 local terms energy: -163.194417 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -567.391747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651969 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.045 local terms energy: -148.592088 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.951 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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -553.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712583 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.003 local terms energy: -140.933666 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -566.416311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565310 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.019 local terms energy: -147.560609 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -50.761 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -545.702289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857201 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.011 local terms energy: -136.266358 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -552.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561150 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.002 local terms energy: -144.325032 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.975 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.357453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427647 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.001 local terms energy: -158.287709 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.191207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332937 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -164.619744 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.128666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.275414 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.042 local terms energy: -156.425741 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.377 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: 427 Temperature: 1.050000 Total energy: -592.502011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955277 (E_RNA) where: Base-Base interactions energy: -436.718 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.001 local terms energy: -158.333852 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -590.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613829 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.003 local terms energy: -156.900932 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.854911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483219 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.000 local terms energy: -160.961842 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -570.625302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.625302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909146 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.002 local terms energy: -151.591636 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -556.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190933 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.010 local terms energy: -138.433535 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -558.750946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893755 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.001 local terms energy: -149.145520 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -50.218 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -540.903590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164951 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.002 local terms energy: -138.348653 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -47.663 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -616.922950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.922950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173325 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.559 local terms energy: -167.709981 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.834 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -596.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.910599 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.698286 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.962 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -594.954186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130471 (E_RNA) where: Base-Base interactions energy: -437.937 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.006 local terms energy: -157.187411 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -52.661 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.905076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260337 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.042 local terms energy: -155.150643 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.148 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -588.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543176 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.292 local terms energy: -151.842921 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.190 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: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -581.679749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236808 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.002 local terms energy: -146.598439 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.801 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: 428 Temperature: 1.200000 Total energy: -546.652123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.120579 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -139.927146 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -568.907838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.907838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.096472 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.003 local terms energy: -151.248926 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -552.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709420 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.240 local terms energy: -137.781781 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.636 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -551.532097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330984 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.010 local terms energy: -143.130510 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.410 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460282 (E_RNA) where: Base-Base interactions energy: -445.332 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.003 local terms energy: -163.126068 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -592.972629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.972629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.311461 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.008 local terms energy: -158.868376 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -597.035862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267406 (E_RNA) where: Base-Base interactions energy: -436.999 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.000 local terms energy: -160.267540 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.718 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.742343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922379 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.007 local terms energy: -157.538830 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -590.057417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438583 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.005 local terms energy: -152.063766 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.464 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -567.590201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.782937 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.005 local terms energy: -155.084433 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.711 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -570.352858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.352858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797794 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.001 local terms energy: -154.622841 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.884063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221602 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.042 local terms energy: -140.571556 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -552.487368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852481 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -150.078 Base-Backbone interact. energy: 0.180 local terms energy: -147.463127 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -551.206896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556667 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.010 local terms energy: -145.589483 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -606.840717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.840717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047220 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.193529 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -603.588802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682806 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.395527 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -603.007772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234836 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.002 local terms energy: -160.564643 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -586.087651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596456 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.156 local terms energy: -149.080373 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -47.640 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: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -560.746277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.880373 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.649 local terms energy: -143.902027 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -585.549217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.549217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637837 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.007 local terms energy: -155.445323 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -573.931444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117067 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.001 local terms energy: -144.150006 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504171 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.011 local terms energy: -147.386891 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.433 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -550.615425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.615425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827518 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -148.958 Base-Backbone interact. energy: 4.657 local terms energy: -143.220353 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -544.999204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267001 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.002 local terms energy: -126.988453 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.061 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -609.925626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.925626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243446 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.001 local terms energy: -171.169268 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.609586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.768995 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.043 local terms energy: -160.111216 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.967 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.611078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664222 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.282 local terms energy: -159.066228 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -570.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444940 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.020 local terms energy: -149.794605 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -590.079523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418533 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.000 local terms energy: -157.263905 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.321 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: 431 Temperature: 1.150000 Total energy: -593.513065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683950 (E_RNA) where: Base-Base interactions energy: -445.649 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -148.033762 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -53.133 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -564.640848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395252 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -151.594436 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -555.160383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.160383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569974 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.008 local terms energy: -139.739983 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -547.596990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691800 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.013 local terms energy: -140.654309 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -532.775535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904825 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.350 local terms energy: -141.339337 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549439 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.002 local terms energy: -166.366714 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396939 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.122 local terms energy: -166.678023 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -582.177292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.177292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428453 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -170.903 Base-Backbone interact. energy: 0.801 local terms energy: -148.057690 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -576.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437341 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.002 local terms energy: -152.952540 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -45.367 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -584.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189973 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.002 local terms energy: -148.839123 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -575.269585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330736 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -147.633290 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.358 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -573.077705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405538 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.029 local terms energy: -156.005242 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -563.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201541 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.122 local terms energy: -158.295691 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -562.807113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323638 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.015 local terms energy: -144.721745 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -559.442748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954379 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -159.180 Base-Backbone interact. energy: 0.184 local terms energy: -146.049442 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -618.045387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.329029 (E_RNA) where: Base-Base interactions energy: -449.195 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.004 local terms energy: -169.342510 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -615.680436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.680436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.766621 (E_RNA) where: Base-Base interactions energy: -447.655 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.080 local terms energy: -168.032288 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.494 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: 433 Temperature: 1.000000 Total energy: -590.208731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670722 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.036 local terms energy: -153.499489 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -584.847737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222972 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.043 local terms energy: -156.048416 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -51.873 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.700882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.105084 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.158 local terms energy: -155.156315 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -582.338834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827028 (E_RNA) where: Base-Base interactions energy: -431.785 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.042 local terms energy: -151.000325 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -569.713765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161501 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.028 local terms energy: -155.447274 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -563.084145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314410 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.001 local terms energy: -139.869224 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -575.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101395 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.305 local terms energy: -152.210523 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -543.917579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437606 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.052 local terms energy: -148.275965 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.421756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.622544 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -175.319 Base-Backbone interact. energy: -0.238 local terms energy: -166.226521 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.401 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: 434 Temperature: 0.950000 Total energy: -613.002496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.002496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.215850 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.002 local terms energy: -170.879095 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -52.571 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: 434 Temperature: 1.000000 Total energy: -598.537027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783618 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.129 local terms energy: -158.995662 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -573.771415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908052 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.317 local terms energy: -145.129860 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -584.732827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.986590 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -150.993564 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -577.326407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019122 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.577 local terms energy: -150.894398 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.624 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -565.251110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.251110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474002 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.004 local terms energy: -147.282847 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -572.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.432278 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.003 local terms energy: -143.264669 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -554.340924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.340924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838287 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.000 local terms energy: -138.917108 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.122 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -528.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040071 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.002 local terms energy: -130.162558 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -46.655 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -601.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152611 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.122 local terms energy: -157.160898 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -610.506444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788502 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.000 local terms energy: -164.700336 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.495 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -597.602171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112196 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.123 local terms energy: -164.006453 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.409219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803829 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.001 local terms energy: -155.050955 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.692 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: 435 Temperature: 1.100000 Total energy: -576.933140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460959 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.006 local terms energy: -146.555525 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -563.142296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494603 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.001 local terms energy: -147.966909 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -46.639 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -571.775058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.206423 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.449 local terms energy: -149.990464 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.237 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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -557.187085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403452 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.042 local terms energy: -144.382123 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -570.002646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.002646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.772334 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.002 local terms energy: -151.700587 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -525.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667020 (E_RNA) where: Base-Base interactions energy: -399.290 where: short stacking energy: -148.347 Base-Backbone interact. energy: -1.265 local terms energy: -125.112263 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.153434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401892 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.001 local terms energy: -171.123020 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.774 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.215308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278871 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.011 local terms energy: -164.784484 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -599.770736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.770736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001473 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -169.882886 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -52.654 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -602.032649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449066 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.005 local terms energy: -165.114968 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.290 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -581.516459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533986 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.003 local terms energy: -146.839045 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -568.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565486 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.489 local terms energy: -147.992736 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -562.214341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093200 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -156.006 Base-Backbone interact. energy: 0.620 local terms energy: -152.782612 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.222 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -575.037562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239607 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.002 local terms energy: -138.760787 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -558.515623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030576 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.008 local terms energy: -145.394242 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -545.505284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265719 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -160.391 Base-Backbone interact. energy: 0.341 local terms energy: -147.766828 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.621 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.356891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.356891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.570095 (E_RNA) where: Base-Base interactions energy: -446.140 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.001 local terms energy: -168.429641 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -51.274 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.609305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779390 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.011 local terms energy: -167.510837 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.750 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627310 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.044 local terms energy: -162.683215 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -594.881300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018378 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.001 local terms energy: -161.433777 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.548 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: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -570.139543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.139543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557738 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.012 local terms energy: -159.549038 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -46.850 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -569.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407202 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.004 local terms energy: -149.054268 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.584273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.584273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822050 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.002 local terms energy: -147.948580 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -570.998602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219603 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.004 local terms energy: -142.520216 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -46.655 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -558.931489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250267 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.007 local terms energy: -147.319541 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.142 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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -536.672217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.967880 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.002 local terms energy: -136.061397 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -616.472852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.472852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.610569 (E_RNA) where: Base-Base interactions energy: -454.871 where: short stacking energy: -175.858 Base-Backbone interact. energy: -0.164 local terms energy: -161.575291 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.784055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.784055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103652 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.006 local terms energy: -167.516277 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -50.464 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.754746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010169 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.279 local terms energy: -168.091798 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.864 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: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.556963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742491 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.017 local terms energy: -159.365928 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -586.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578549 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.000 local terms energy: -157.260235 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955181 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.009 local terms energy: -154.274905 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -573.050289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268692 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -145.099069 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.446 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -571.360374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448571 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -143.175293 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -46.617 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -541.161834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545688 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.003 local terms energy: -129.622963 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -538.608018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908057 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -151.347 Base-Backbone interact. energy: 0.972 local terms energy: -140.973488 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -608.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.027733 (E_RNA) where: Base-Base interactions energy: -447.147 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.000 local terms energy: -161.880010 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -594.603067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785216 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.000 local terms energy: -155.415469 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.275999 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.239 local terms energy: -164.432010 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -587.199805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265896 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.004 local terms energy: -159.391643 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -580.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562058 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -149.321670 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -575.918179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564122 (E_RNA) where: Base-Base interactions energy: -422.907 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.000 local terms energy: -153.656873 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -566.987210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.847413 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.122 local terms energy: -146.591401 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -573.310377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.310377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707879 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.006 local terms energy: -154.295925 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -550.088496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461742 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.000 local terms energy: -139.256925 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -538.099843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593147 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.813 local terms energy: -134.900671 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -49.450 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -605.769167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818338 (E_RNA) where: Base-Base interactions energy: -446.264 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.554040 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.315 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.376659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514414 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -170.366 Base-Backbone interact. energy: 0.480 local terms energy: -158.580675 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.405 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756030 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -160.104820 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.490 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -584.391321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505926 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.583440 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.234 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -581.631911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997533 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.005 local terms energy: -158.716317 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.094529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.094529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483595 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.006 local terms energy: -145.780481 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.198 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -575.602673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.602673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932566 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.003 local terms energy: -134.072376 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.165923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748576 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.001 local terms energy: -142.748513 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.908 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -551.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377727 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.246 local terms energy: -128.321883 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -48.117 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -547.181782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403955 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.290 local terms energy: -132.633420 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -47.465 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -604.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148489 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.003 local terms energy: -166.962617 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -608.561687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.561687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.708415 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.042 local terms energy: -167.187713 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -589.419396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966207 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.005 local terms energy: -153.229064 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -591.319460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543430 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.166 local terms energy: -156.398561 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.739 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -580.104443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259356 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.002 local terms energy: -154.514402 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -563.387546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165024 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.004 local terms energy: -143.178489 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -581.960448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463408 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.004 local terms energy: -151.843020 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.252 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -561.820590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447968 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.128 local terms energy: -147.320426 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.658 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -562.684208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039697 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -159.646 Base-Backbone interact. energy: 0.118 local terms energy: -143.423427 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.279 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -557.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696565 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.125 local terms energy: -150.106468 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 2.566 (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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -612.408844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.823615 (E_RNA) where: Base-Base interactions energy: -447.272 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.000 local terms energy: -165.551289 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -53.226 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -596.950348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152367 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.207941 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.391083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742198 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.281 local terms energy: -151.950752 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.975043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.975043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.086627 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.365993 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -582.175550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322670 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.161 local terms energy: -155.286021 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979904 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -144.170551 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -565.888131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295281 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.153 local terms energy: -148.397764 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.897 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -558.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218959 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.002 local terms energy: -139.587846 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.496 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -555.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224423 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.083 local terms energy: -146.683595 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.279 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -538.966428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328882 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.001 local terms energy: -141.382423 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -612.123265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394783 (E_RNA) where: Base-Base interactions energy: -447.693 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.215 local terms energy: -164.486517 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -603.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287766 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.022 local terms energy: -165.450328 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.231 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.880042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.027143 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.451468 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.124 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.171402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377358 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.004 local terms energy: -158.954647 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -580.637875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795233 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.000 local terms energy: -152.723262 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.359 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -579.328007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.328007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332078 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.002 local terms energy: -147.407088 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.507 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: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.409230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637142 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.002 local terms energy: -144.690878 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -562.268827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386376 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.002 local terms energy: -154.843272 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -557.937204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120321 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.002 local terms energy: -138.223963 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -48.572 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -553.488791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847083 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.613 local terms energy: -148.792433 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.722 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.697370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958393 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.003 local terms energy: -163.623047 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.255226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292073 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.706439 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.906559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466690 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.003 local terms energy: -154.321782 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.662 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -590.327697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654150 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -164.384440 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -584.573405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642525 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.006 local terms energy: -157.423555 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.714 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -586.069550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426700 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.000 local terms energy: -150.410232 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.761 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -558.013896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.013896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032723 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.003 local terms energy: -148.137071 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.960 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -569.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420615 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.013 local terms energy: -145.613605 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.954 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -540.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568310 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.005 local terms energy: -132.026668 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -548.846078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872914 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.026 local terms energy: -144.630060 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -601.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912293 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.238 local terms energy: -161.736748 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -609.696531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840718 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.000 local terms energy: -163.670053 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.349018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822540 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -174.563 Base-Backbone interact. energy: -0.315 local terms energy: -156.278999 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.313710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536448 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -157.422601 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.167 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -594.229051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385761 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.002 local terms energy: -155.717659 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.101 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.331768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989976 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.002 local terms energy: -160.156560 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -559.387968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.059924 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.002 local terms energy: -143.137629 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -557.431012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680862 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.241 local terms energy: -139.913415 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -560.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.425971 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.041 local terms energy: -150.442130 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.775 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -554.606214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696032 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.279 local terms energy: -137.722455 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -44.673 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320312 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.002 local terms energy: -171.624791 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -600.191698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.633027 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -157.793097 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -597.294680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603028 (E_RNA) where: Base-Base interactions energy: -437.620 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -159.981573 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -576.918471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011471 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -144.978505 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -580.586377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795224 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.000 local terms energy: -157.486798 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -576.288878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803872 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -163.249 Base-Backbone interact. energy: 0.378 local terms energy: -150.425207 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.978 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -565.907870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184841 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.001 local terms energy: -147.553105 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.277 (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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -551.196771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663591 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -158.552 Base-Backbone interact. energy: 0.756 local terms energy: -141.469865 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -562.205543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500363 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -166.572 Base-Backbone interact. energy: 0.560 local terms energy: -140.196205 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -48.575 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -562.069172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112906 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.000 local terms energy: -153.194508 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.609027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080645 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -176.415 Base-Backbone interact. energy: -0.001 local terms energy: -168.866793 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952308 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.001 local terms energy: -161.919953 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -582.287760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486888 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.043 local terms energy: -148.037843 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -589.564440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.564440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003896 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.004 local terms energy: -160.196247 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -52.688 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.232067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292327 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.373 local terms energy: -163.224277 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.069529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544794 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.003 local terms energy: -146.903932 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -573.026200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140637 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.045 local terms energy: -157.424197 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -563.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847983 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -163.176 Base-Backbone interact. energy: 1.158 local terms energy: -145.500243 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.517 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -541.384407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.950362 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.055 local terms energy: -136.172309 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -547.124054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.414404 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.013 local terms energy: -137.771955 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -45.343 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.868482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.868482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186915 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.187 local terms energy: -170.286965 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.112861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.361574 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.887198 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.861 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: 448 Temperature: 1.000000 Total energy: -600.579981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778494 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.156 local terms energy: -161.235795 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -586.607488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197722 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.003 local terms energy: -151.894201 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -583.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.753286 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.009 local terms energy: -161.091083 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -572.071460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.071460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226420 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.000 local terms energy: -151.424998 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -570.956144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110945 (E_RNA) where: Base-Base interactions energy: -426.838 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.000 local terms energy: -144.647953 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -569.959751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187303 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.001 local terms energy: -148.990519 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -551.982359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.526867 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.002 local terms energy: -141.753633 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -536.611552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.611552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439397 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.003 local terms energy: -137.242354 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -607.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.734999 (E_RNA) where: Base-Base interactions energy: -452.068 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.666565 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.916350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.263017 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.003 local terms energy: -160.191190 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -599.123324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404157 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.002 local terms energy: -160.546638 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.540779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624199 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.008 local terms energy: -154.265534 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -576.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810738 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -152.001113 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -588.217442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.217442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250324 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -169.309 Base-Backbone interact. energy: 0.508 local terms energy: -159.813839 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -573.787061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955321 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.025 local terms energy: -147.604557 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -568.822185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087631 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -144.764544 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.295 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -557.874594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115484 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.005 local terms energy: -133.191200 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.241 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -529.664430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182403 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.127 local terms energy: -133.470689 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.653732 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.050 local terms energy: -171.829672 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -606.027524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109000 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.006 local terms energy: -164.217201 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -604.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537491 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.000 local terms energy: -171.133258 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.575991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903436 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.055436 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -586.409343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964415 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.010 local terms energy: -152.126078 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -565.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009731 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.082 local terms energy: -145.371259 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -575.298242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550594 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.000 local terms energy: -153.406935 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -50.724 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -572.095705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434771 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -150.957265 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -549.472028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.984566 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.003 local terms energy: -131.063174 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -528.058237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449102 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.015 local terms energy: -135.354036 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -610.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551271 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.000 local terms energy: -164.993268 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -49.054 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -603.703168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.116128 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -161.687498 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -585.496263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119401 (E_RNA) where: Base-Base interactions energy: -428.731 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.003 local terms energy: -157.386069 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -597.774022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946190 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.159 local terms energy: -163.085565 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277012 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.014 local terms energy: -156.825313 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.553 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -581.060489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334075 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.007 local terms energy: -144.901614 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -556.481059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986860 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -141.269884 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -569.333257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741808 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.004 local terms energy: -145.503516 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -561.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010098 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.005 local terms energy: -142.509271 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.244 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -540.393236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744372 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.307 local terms energy: -134.698946 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -613.506498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.506498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523817 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.003 local terms energy: -169.930488 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.310 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -605.049512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353185 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.042 local terms energy: -170.378677 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -604.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032534 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.000 local terms energy: -171.801755 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.005237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083314 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.003 local terms energy: -150.807669 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.946 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.626689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217885 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.042 local terms energy: -156.115661 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -569.118150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978391 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -146.012096 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -584.357795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632310 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.006 local terms energy: -166.004566 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -551.418541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002077 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.041 local terms energy: -143.481793 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -554.789160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256044 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.036 local terms energy: -137.474240 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -544.549912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.354952 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.002 local terms energy: -142.163416 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.417650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.549562 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.240 local terms energy: -172.111029 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -608.106928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433541 (E_RNA) where: Base-Base interactions energy: -448.801 where: short stacking energy: -173.930 Base-Backbone interact. energy: -0.227 local terms energy: -159.405561 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.660 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -601.765723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251052 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.813011 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.365 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: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -589.818708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210400 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.211 local terms energy: -160.052705 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -604.270613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469275 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.123 local terms energy: -163.835287 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -52.492 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -583.635188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099828 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.041 local terms energy: -157.719154 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -567.244896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433227 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.042 local terms energy: -145.611154 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -555.540208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.781738 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.018 local terms energy: -137.044007 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.675 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -551.506958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.506958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565297 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.003 local terms energy: -141.023039 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -544.964989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230269 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.003 local terms energy: -146.311261 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.198 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -614.562033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644298 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -180.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.458933 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789791 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.296 local terms energy: -163.458297 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -596.113957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539875 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -156.772227 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.287 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -588.808596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.953703 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -150.744242 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.796355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.086090 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.009 local terms energy: -152.727622 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.972 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -590.496126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684546 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.123 local terms energy: -161.842802 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.064 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -550.821138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.821138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.976166 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.005 local terms energy: -140.644761 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -561.698046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.698046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238174 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.413 local terms energy: -144.101917 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -551.281646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.281646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010031 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.011 local terms energy: -146.533564 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -550.608542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797941 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -159.713 Base-Backbone interact. energy: 0.735 local terms energy: -145.955526 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -611.885973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.885973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029834 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.286 local terms energy: -167.254176 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103768 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.208 local terms energy: -158.756121 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -600.901616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.901616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285928 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -164.229389 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -591.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103028 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.002 local terms energy: -149.416651 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.673 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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -579.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194868 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.102 local terms energy: -153.565444 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -582.921596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327312 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.003 local terms energy: -151.668034 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.406 (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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -563.766918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256441 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.217 local terms energy: -147.689307 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -562.835841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480300 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.001 local terms energy: -153.050718 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -542.498382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692722 (E_RNA) where: Base-Base interactions energy: -403.577 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.002 local terms energy: -139.113813 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -47.995 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -550.843181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121420 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.011 local terms energy: -146.034140 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.268117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484268 (E_RNA) where: Base-Base interactions energy: -449.820 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.290 local terms energy: -160.374936 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.571820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775291 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.001 local terms energy: -163.019249 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -52.476 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -587.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329983 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.170290 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -590.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242621 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.181237 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -580.108273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537317 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.204 local terms energy: -155.341275 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.718590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.307590 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.010 local terms energy: -147.666734 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -561.055352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285101 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -140.605427 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -553.907414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062889 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.004 local terms energy: -138.533423 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.503 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -549.192633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746855 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.002 local terms energy: -132.267093 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -546.020787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534854 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.005 local terms energy: -139.144402 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.861 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.098681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.494629 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.414 local terms energy: -167.765971 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -603.759276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095329 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.007 local terms energy: -164.031579 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -601.421502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.746763 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.012 local terms energy: -164.020249 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.976 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: 457 Temperature: 1.050000 Total energy: -585.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.427890 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.043 local terms energy: -150.272394 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -592.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225339 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.003 local terms energy: -153.823918 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -578.738563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102382 (E_RNA) where: Base-Base interactions energy: -435.849 where: short stacking energy: -165.241 Base-Backbone interact. energy: 0.255 local terms energy: -143.508071 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.084 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: 457 Temperature: 1.200000 Total energy: -561.681235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.681235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385778 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.454 local terms energy: -153.449352 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -572.679555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100746 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.006 local terms energy: -152.256983 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -48.352 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -553.020533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.020533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175462 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.001 local terms energy: -147.328503 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -556.250374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460050 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.575 local terms energy: -145.663105 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.602 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -608.968174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.968174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044804 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.240 local terms energy: -169.215121 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -606.849266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.170137 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.746313 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -590.291364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631601 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.001 local terms energy: -153.941992 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -596.978204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042423 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.000 local terms energy: -159.944782 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -571.433218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.433218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925789 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -154.614364 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -574.013655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.013655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239377 (E_RNA) where: Base-Base interactions energy: -418.395 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.156 local terms energy: -155.688444 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -574.643302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066491 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.003 local terms energy: -153.446545 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.134 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -564.133659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580927 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.003 local terms energy: -144.435164 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -560.234206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488114 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.006 local terms energy: -138.107165 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -546.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598555 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.002 local terms energy: -149.465652 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.336 (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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.066634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.066634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.425436 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.002 local terms energy: -165.935689 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -603.247030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.247030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342843 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.006 local terms energy: -161.780719 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -605.393056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.714470 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.157 local terms energy: -168.379713 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.041 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.868488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217845 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.002 local terms energy: -157.361912 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.944 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -582.582330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708111 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.002 local terms energy: -152.907228 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -585.925668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345021 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.001 local terms energy: -154.373486 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -572.323502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672499 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.047 local terms energy: -155.939038 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -574.759455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064324 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.002 local terms energy: -155.501262 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -549.313481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.657165 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.589 local terms energy: -143.834410 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -535.524101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.065536 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.002 local terms energy: -127.271480 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.864 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -611.212220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353598 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.001 local terms energy: -174.204929 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -601.637066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743497 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.004 local terms energy: -157.937146 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -596.055424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377941 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.008 local terms energy: -157.391806 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -592.138702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275864 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.003 local terms energy: -158.859362 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.742 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791315 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.003 local terms energy: -146.836954 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -562.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458572 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.019 local terms energy: -149.911375 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -569.237031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444896 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.000 local terms energy: -148.173362 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -565.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389402 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.123 local terms energy: -152.087656 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -562.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439361 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.002 local terms energy: -141.952562 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -541.078409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.078409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482343 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.044 local terms energy: -138.805390 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.079955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.079955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467510 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.001 local terms energy: -167.405423 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -599.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.617244 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.042 local terms energy: -159.211934 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -604.771256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853895 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.158 local terms energy: -161.567460 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -51.631 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.464708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720283 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.008 local terms energy: -162.698287 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -49.761 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: 461 Temperature: 1.100000 Total energy: -580.817716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894528 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.939670 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -584.412397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623339 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.165 local terms energy: -155.681853 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.629115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.720084 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.007 local terms energy: -150.023831 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -552.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888061 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.001 local terms energy: -136.583534 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -545.218025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.218025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850365 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.011 local terms energy: -134.668050 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -541.122395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639536 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.019 local terms energy: -144.056439 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.426790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732979 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.001 local terms energy: -169.076928 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.192138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515576 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.014 local terms energy: -169.325359 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -594.626163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.626163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.026733 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.001 local terms energy: -167.403139 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.973 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -586.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000520 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.075 local terms energy: -152.089352 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -589.513351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813190 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.001 local terms energy: -165.590615 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -571.834901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.075138 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.027 local terms energy: -159.794096 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.737 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -570.707206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.707206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470186 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.001 local terms energy: -144.896626 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -556.357757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618546 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.874 local terms energy: -138.245709 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -549.869549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285868 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.004 local terms energy: -142.895355 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -548.110840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503680 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -143.923610 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.254 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616175 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.239 local terms energy: -171.727889 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -607.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413302 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.042 local terms energy: -162.191784 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.956 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.268464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579893 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.001 local terms energy: -154.312163 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.113 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: 463 Temperature: 1.050000 Total energy: -595.166227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241702 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.002 local terms energy: -161.383741 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.177713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533341 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.003 local terms energy: -144.159830 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.194 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: 463 Temperature: 1.150000 Total energy: -571.985135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211972 (E_RNA) where: Base-Base interactions energy: -420.736 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.016 local terms energy: -151.904797 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -560.167613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.167613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743175 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.124 local terms energy: -142.802186 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -48.059 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -567.609396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761332 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.014 local terms energy: -153.966865 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -568.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233742 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.576 local terms energy: -144.947041 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -551.007588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635344 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.003 local terms energy: -135.433882 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.426723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642234 (E_RNA) where: Base-Base interactions energy: -440.390 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -171.980062 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -598.685644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.965008 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.057 local terms energy: -162.848093 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -602.999309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327679 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -162.917952 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.837549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859446 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.002 local terms energy: -156.922009 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -581.584925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745334 (E_RNA) where: Base-Base interactions energy: -424.209 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.000 local terms energy: -157.535953 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -574.873348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024353 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.001 local terms energy: -153.476632 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.857172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121247 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.122 local terms energy: -150.205504 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -548.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.205825 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.013 local terms energy: -142.331402 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.703779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142474 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.002 local terms energy: -145.720100 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.793 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -545.457614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786935 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.002 local terms energy: -129.435314 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -616.569768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.569768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724419 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -176.176 Base-Backbone interact. energy: -0.013 local terms energy: -170.425457 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.790256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.790256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597945 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.240 local terms energy: -156.569833 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.105 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -597.146411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318927 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.001 local terms energy: -154.556931 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -47.661 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.260453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388025 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.016 local terms energy: -144.009236 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.840 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -581.781119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.006155 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.003 local terms energy: -156.913164 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.377776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065519 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -144.221388 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -561.062880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.326053 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.579 local terms energy: -143.165709 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747666 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.002 local terms energy: -148.527409 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -546.226298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714941 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.003 local terms energy: -136.505780 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -561.225635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654642 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.005 local terms energy: -150.211202 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -50.435 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.083721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.298717 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.002 local terms energy: -159.586945 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -611.947491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.947491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049518 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -172.847683 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -601.942680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289958 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.000 local terms energy: -166.756921 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156896 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.057 local terms energy: -158.438629 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.691 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.597014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.914912 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -145.681225 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.987 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -575.319631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642211 (E_RNA) where: Base-Base interactions energy: -425.603 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -150.054201 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -566.758390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133690 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.008 local terms energy: -144.107643 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -561.862593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885020 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.014 local terms energy: -136.566967 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -49.513 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -561.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516751 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.006 local terms energy: -146.773294 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.710 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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -551.160325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703325 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.299 local terms energy: -150.261970 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -611.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.426801 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.001 local terms energy: -165.577888 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -53.112 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.439164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.439164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609250 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.000 local terms energy: -172.066394 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.963 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: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -598.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138310 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.035 local terms energy: -161.231536 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -585.255702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497181 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.021 local terms energy: -150.408334 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.296581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479218 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.000 local terms energy: -154.967331 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.971 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -573.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835314 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.009 local terms energy: -148.149417 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -566.992713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.761402 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.005 local terms energy: -146.253845 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.912 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056817 (E_RNA) where: Base-Base interactions energy: -420.462 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.002 local terms energy: -142.593155 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -549.446328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152301 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.277 local terms energy: -145.040001 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -543.611558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065971 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.167 local terms energy: -141.972925 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -46.906 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.119972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.119972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312149 (E_RNA) where: Base-Base interactions energy: -445.061 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.250600 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -602.846444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.846444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964081 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.238552 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -611.754158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996225 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.002 local terms energy: -165.114011 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.314 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: 468 Temperature: 1.050000 Total energy: -604.298750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.298750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743146 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.000 local terms energy: -168.241648 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932465 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.043 local terms energy: -165.641641 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -576.117549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348334 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -149.622855 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.514 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -564.378443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.566359 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.005 local terms energy: -142.282839 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -554.467985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.828717 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.002 local terms energy: -144.085649 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -49.381 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -556.865358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.254895 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.001 local terms energy: -142.420345 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -551.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613981 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -154.085 Base-Backbone interact. energy: 0.011 local terms energy: -134.694977 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.103 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -603.871699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137417 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.001 local terms energy: -169.436325 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.945874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403633 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.005 local terms energy: -168.101326 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -591.377475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408415 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -177.985 Base-Backbone interact. energy: -0.001 local terms energy: -147.363100 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.773 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: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.001141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178418 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.123 local terms energy: -160.748544 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -582.655073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998498 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.643667 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -573.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785895 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.001 local terms energy: -148.164245 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -44.409 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -556.980510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.980510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485703 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.001 local terms energy: -137.794268 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.832 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -555.765608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.765608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317950 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.004 local terms energy: -142.159546 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.395 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -553.744534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078378 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.008 local terms energy: -129.119056 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -556.204068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.204068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355387 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.002 local terms energy: -143.922279 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.934693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.934693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.200425 (E_RNA) where: Base-Base interactions energy: -448.369 where: short stacking energy: -175.664 Base-Backbone interact. energy: -0.022 local terms energy: -161.809608 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.440304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.615445 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.003 local terms energy: -156.919610 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.777 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -599.307785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474118 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.003 local terms energy: -169.017830 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.993688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.469005 (E_RNA) where: Base-Base interactions energy: -432.677 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.125 local terms energy: -155.667758 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.034 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.905803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997219 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.046 local terms energy: -153.224579 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -575.911290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270131 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.000 local terms energy: -151.762063 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -570.326740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477029 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.002 local terms energy: -152.247988 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.925 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -554.855078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.079172 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.003 local terms energy: -136.919763 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -562.101779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.470866 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -148.998762 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -548.210871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577990 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.017 local terms energy: -131.152347 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -47.519 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.040990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286985 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.000 local terms energy: -165.337073 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.539162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051554 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.008 local terms energy: -170.227377 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -596.720080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775695 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.159850 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -589.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815710 (E_RNA) where: Base-Base interactions energy: -427.856 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.173 local terms energy: -161.786325 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -585.340916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085661 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.176 local terms energy: -155.149709 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -575.565544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808370 (E_RNA) where: Base-Base interactions energy: -425.777 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.010 local terms energy: -150.845755 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -557.716860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.848583 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.002 local terms energy: -153.452824 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -48.248 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -551.883154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350786 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.002 local terms energy: -153.046567 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -560.629270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755489 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.406 local terms energy: -144.683315 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -555.445535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740026 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -163.375 Base-Backbone interact. energy: 0.719 local terms energy: -148.482968 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.871 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -606.268503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.555387 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.004 local terms energy: -165.593207 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -599.224312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392936 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.000 local terms energy: -164.371260 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.431 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -589.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741670 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.001 local terms energy: -168.382306 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.014576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.014576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385261 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.590 local terms energy: -148.443296 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -594.943694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162336 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.002 local terms energy: -157.392968 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -573.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.292693 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -156.618200 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.889 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075679 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.002 local terms energy: -144.328657 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.805332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985695 (E_RNA) where: Base-Base interactions energy: -428.145 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.004 local terms energy: -130.836457 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -552.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594026 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.035 local terms energy: -143.331751 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -540.508869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.996897 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.003 local terms energy: -135.805493 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -610.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.336413 (E_RNA) where: Base-Base interactions energy: -447.914 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.017 local terms energy: -163.404543 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -608.341547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.405425 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.280 local terms energy: -164.381417 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.858 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -599.746030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929193 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.511903 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -47.748 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: 473 Temperature: 1.050000 Total energy: -587.039861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652237 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.000 local terms energy: -154.951161 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -580.830094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977652 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.042 local terms energy: -146.259401 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -564.559009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.559009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749669 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -144.192414 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -579.363840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936710 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.002 local terms energy: -147.891145 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -550.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300445 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.028 local terms energy: -134.989500 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -544.854937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937233 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.001 local terms energy: -137.122278 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -49.436 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.223365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.223365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650138 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.002 local terms energy: -126.831512 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.783766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469196 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -173.867 Base-Backbone interact. energy: -0.001 local terms energy: -167.390761 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.788 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -604.655588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862275 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.239 local terms energy: -169.277695 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -588.688336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952646 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.009 local terms energy: -146.657477 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458414 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.012527 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -587.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832675 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.007 local terms energy: -161.439255 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -561.130312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.130312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414297 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.002 local terms energy: -153.559356 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -45.214 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.677383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070020 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.017 local terms energy: -155.577732 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -548.618946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940521 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.046 local terms energy: -134.510560 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -546.079957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.079957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957875 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -159.690 Base-Backbone interact. energy: 2.132 local terms energy: -144.830024 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -563.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876214 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.002 local terms energy: -149.697026 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -52.605 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -613.112603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.418455 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -174.893 Base-Backbone interact. energy: -0.001 local terms energy: -163.640685 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.571476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930556 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.211 local terms energy: -163.711201 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.377445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.377445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399606 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.001 local terms energy: -153.898546 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -589.700251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956026 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.784211 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.900 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -584.215930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352452 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.044 local terms energy: -158.210229 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -575.785810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914640 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.002 local terms energy: -148.811708 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -561.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.840057 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.275 local terms energy: -137.923563 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -45.784 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -558.336755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367882 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.030 local terms energy: -139.328165 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.031 (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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -566.110788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749851 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.002 local terms energy: -144.424914 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.995 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -535.206733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.206733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.828791 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.012 local terms energy: -137.066324 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -43.862 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -611.845572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.845572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.057579 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.002 local terms energy: -167.951832 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -609.898502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.898502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256995 (E_RNA) where: Base-Base interactions energy: -452.751 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.330 local terms energy: -157.176164 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.314824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627467 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.214 local terms energy: -160.464396 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -585.654819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949756 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.003 local terms energy: -153.644728 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -589.834980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.341553 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.001 local terms energy: -155.502278 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -578.646089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919873 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.051 local terms energy: -152.244326 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -567.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086327 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.122 local terms energy: -153.907217 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -567.457358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759328 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.001 local terms energy: -148.404554 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -545.052963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010893 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.037 local terms energy: -139.073034 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -549.237641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.333565 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.004 local terms energy: -127.613820 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -607.433175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636521 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.156 local terms energy: -164.573268 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.366320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.544498 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.000 local terms energy: -163.638627 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.339 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.609991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.609991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.904079 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.496 local terms energy: -163.136398 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -589.105234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298181 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.045 local terms energy: -157.000493 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -579.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220339 (E_RNA) where: Base-Base interactions energy: -427.141 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.042 local terms energy: -153.037967 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -50.539 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: 477 Temperature: 1.150000 Total energy: -569.696736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.696736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903950 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.003 local terms energy: -144.209471 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -574.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204866 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.004 local terms energy: -146.982177 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -569.616509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043817 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.014 local terms energy: -153.773077 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -550.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674374 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.282 local terms energy: -143.279614 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -535.686420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.485100 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.005 local terms energy: -128.294966 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -612.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294884 (E_RNA) where: Base-Base interactions energy: -448.985 where: short stacking energy: -178.277 Base-Backbone interact. energy: -0.002 local terms energy: -163.308520 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.685 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876344 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.166 local terms energy: -159.313464 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -596.254535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467884 (E_RNA) where: Base-Base interactions energy: -438.031 where: short stacking energy: -168.873 Base-Backbone interact. energy: 0.197 local terms energy: -158.634019 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -581.539847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664950 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.057 local terms energy: -154.750511 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -575.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804142 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.006 local terms energy: -150.570608 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -570.065693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213488 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -158.699 Base-Backbone interact. energy: 0.532 local terms energy: -150.101219 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -51.141 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: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -560.391978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652458 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.010 local terms energy: -150.678916 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.187954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569935 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.239 local terms energy: -142.175295 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -557.858049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.088683 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.001 local terms energy: -147.129595 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -539.309216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612955 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.023 local terms energy: -144.933303 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -615.926491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.926491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.990470 (E_RNA) where: Base-Base interactions energy: -451.420 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.000 local terms energy: -164.570582 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -598.083486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313950 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -170.958 Base-Backbone interact. energy: -0.003 local terms energy: -163.068996 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -51.528 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -599.027023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.139063 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.001 local terms energy: -159.051122 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -575.789292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440573 (E_RNA) where: Base-Base interactions energy: -430.244 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.002 local terms energy: -146.195080 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -588.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238294 (E_RNA) where: Base-Base interactions energy: -433.973 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.003 local terms energy: -155.280396 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -579.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886128 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.007 local terms energy: -151.888364 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -579.475811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789337 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.009 local terms energy: -153.396550 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -576.464706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608793 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.053 local terms energy: -151.668936 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -566.412721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.412721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153888 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.041 local terms energy: -152.349653 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -539.257876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.487973 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.003 local terms energy: -134.533730 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -611.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703122 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.003 local terms energy: -167.558840 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.489 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: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -597.674777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884227 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.001 local terms energy: -166.785599 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -50.102 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -599.529202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755519 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.122 local terms energy: -165.259497 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625250 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.569691 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -51.091 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.153507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348604 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.306 local terms energy: -152.240977 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -577.008082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527663 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.002 local terms energy: -155.227065 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -574.018202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615504 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.128 local terms energy: -154.403315 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -557.758801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.758801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.173028 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.004 local terms energy: -148.765658 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.395 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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -549.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906421 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.005 local terms energy: -144.079626 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -524.180183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671818 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.009 local terms energy: -136.413449 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -610.822868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131846 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.478 local terms energy: -173.768602 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.046354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066681 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.008 local terms energy: -156.837840 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.388649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.676753 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.010 local terms energy: -164.138293 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -591.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360759 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.001 local terms energy: -161.986528 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -576.231022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958000 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.007 local terms energy: -149.106684 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -568.318660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017786 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.043 local terms energy: -147.478967 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -573.513794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654270 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.042 local terms energy: -159.140979 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -570.441201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.785086 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.001 local terms energy: -152.378172 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -554.572233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.572233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902724 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.003 local terms energy: -135.819305 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -47.340 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -507.573105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.697738 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.012 local terms energy: -119.726226 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -46.337 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -599.405993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609324 (E_RNA) where: Base-Base interactions energy: -442.060 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.002 local terms energy: -157.546856 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -609.341124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.498463 (E_RNA) where: Base-Base interactions energy: -443.362 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.001 local terms energy: -166.135305 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -593.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315019 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.004 local terms energy: -158.386142 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -594.752045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331489 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -177.244 Base-Backbone interact. energy: -0.001 local terms energy: -146.760095 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -591.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818500 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.002 local terms energy: -166.078785 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -570.069743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543143 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.002 local terms energy: -148.388557 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.203 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -566.406492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599570 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -139.623267 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -566.202720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651124 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.001 local terms energy: -150.606383 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -554.987267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203558 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.452 local terms energy: -138.620610 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.816 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -511.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166443 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.012 local terms energy: -129.213243 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -44.814 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454246 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.803588 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.090 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -605.537734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752379 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -170.513945 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.016542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209612 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.000 local terms energy: -154.418425 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.168 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -593.571444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659940 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.003 local terms energy: -159.840397 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.291 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.928678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236993 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.009 local terms energy: -154.183277 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -572.374073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840189 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -147.007848 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -565.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689090 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.031 local terms energy: -140.438708 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -557.250524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460255 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.002 local terms energy: -139.852132 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -45.806 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.101164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.801306 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.001 local terms energy: -140.253724 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -536.556086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.556086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.768509 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.012 local terms energy: -126.675320 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -46.927 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: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.529393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.529393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644870 (E_RNA) where: Base-Base interactions energy: -452.960 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.003 local terms energy: -156.681845 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -593.240154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315439 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.001 local terms energy: -152.639425 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -51.673 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: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -593.531330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808715 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.053 local terms energy: -158.570520 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -50.146 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: 484 Temperature: 1.050000 Total energy: -593.088293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377545 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.123 local terms energy: -157.339563 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670100 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.048 local terms energy: -152.554312 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -570.275052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681063 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.576 local terms energy: -153.290853 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -570.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176416 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.001 local terms energy: -145.073761 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -563.074353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.266101 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.006 local terms energy: -149.756790 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.513 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -552.848950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134723 (E_RNA) where: Base-Base interactions energy: -414.694 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.026 local terms energy: -138.414692 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -535.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.276273 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.160 local terms energy: -133.648719 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -609.142380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.142380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171338 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.008 local terms energy: -172.230595 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.066 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: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -602.311387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570625 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -159.428830 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -597.940720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.940720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.181814 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.159 local terms energy: -163.983545 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -595.059898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372721 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.002 local terms energy: -161.362217 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.311842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808110 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.003 local terms energy: -147.361436 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -576.008654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941987 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.002 local terms energy: -151.559605 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -572.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816639 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.006 local terms energy: -151.642934 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -556.154306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.154306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720161 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -142.540202 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -550.830785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.830785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302231 (E_RNA) where: Base-Base interactions energy: -414.719 where: short stacking energy: -155.435 Base-Backbone interact. energy: 0.361 local terms energy: -136.944157 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -47.730 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -532.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009192 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.009 local terms energy: -125.526538 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -605.029458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.029458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514354 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -167.300343 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.205 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.172108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351416 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.239 local terms energy: -158.941527 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.183210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464653 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.986684 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.251057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.580726 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.000 local terms energy: -153.905999 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.505 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: 486 Temperature: 1.100000 Total energy: -577.356136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.605795 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.012 local terms energy: -160.048591 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.024342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482918 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.000 local terms energy: -149.981404 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -565.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747796 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.240 local terms energy: -131.654347 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.273 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: 486 Temperature: 1.250000 Total energy: -573.652484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086031 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.004 local terms energy: -163.092148 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.817 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -572.691204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378300 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.042 local terms energy: -160.255774 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.436 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -551.035312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.035312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410554 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.192 local terms energy: -142.686183 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -615.746821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.746821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.873465 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.002 local terms energy: -169.249105 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -615.645429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.645429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916554 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.001 local terms energy: -167.612984 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -49.212 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -594.140474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.140474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404994 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.003 local terms energy: -161.125243 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -575.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620394 (E_RNA) where: Base-Base interactions energy: -425.157 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.002 local terms energy: -150.462120 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -47.729 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -583.739116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965231 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.002 local terms energy: -147.650514 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -51.227 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -566.427176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.999858 (E_RNA) where: Base-Base interactions energy: -430.821 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.002 local terms energy: -136.177448 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -48.050 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -560.090810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194908 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.002 local terms energy: -139.949662 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.223 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -566.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.050397 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -144.760627 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -556.410901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902143 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.015 local terms energy: -147.930195 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -49.603 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: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -544.042273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.560118 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.015 local terms energy: -132.809785 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -603.592540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726674 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.042 local terms energy: -160.224661 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.517 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -607.951710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.951710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051670 (E_RNA) where: Base-Base interactions energy: -444.468 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.004 local terms energy: -163.580158 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -598.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244008 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.001 local terms energy: -152.370860 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -584.586722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812316 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.302 local terms energy: -160.004112 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -50.149 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: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -581.243110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267668 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.004 local terms energy: -145.373616 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -565.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325192 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.005 local terms energy: -151.780034 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -569.319281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599959 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.209 local terms energy: -152.316533 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.126 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -564.386750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918860 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.000 local terms energy: -141.000297 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -562.129678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.129678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.944656 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.003 local terms energy: -145.042810 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -536.548694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164355 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.193 local terms energy: -140.261560 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.107952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.107952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.193639 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.005 local terms energy: -163.076592 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.371118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891918 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.001 local terms energy: -168.112181 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -595.491623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.838499 (E_RNA) where: Base-Base interactions energy: -432.856 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.010 local terms energy: -162.973184 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -584.651662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791364 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -150.753908 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -47.922 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: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -583.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976891 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -144.849684 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -581.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058544 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.002 local terms energy: -157.618575 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.506 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -572.534774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760261 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.009 local terms energy: -145.200953 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.704 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -572.928279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098569 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.003 local terms energy: -153.476783 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.338 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -562.977455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.977455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232974 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.003 local terms energy: -147.215385 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -49.779 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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -541.260822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.260822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633311 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.009 local terms energy: -150.626983 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.176 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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.448322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760521 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -168.242186 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -592.696404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071328 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.582932 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.900 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: 490 Temperature: 1.000000 Total energy: -595.570005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625264 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.566453 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -580.865063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909609 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.011 local terms energy: -150.549192 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -581.374998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740091 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.006 local terms energy: -154.879046 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -49.599 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: 490 Temperature: 1.150000 Total energy: -574.121449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596699 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.001 local terms energy: -145.272445 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.015 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -569.224569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743612 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.001 local terms energy: -145.105031 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -561.984568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446416 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.006 local terms energy: -155.000100 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -551.745043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.745043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377449 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.016 local terms energy: -143.075836 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -541.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241941 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.349 local terms energy: -134.966503 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -610.811046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864252 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.000 local terms energy: -171.283753 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -600.389408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614973 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.001 local terms energy: -157.962250 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -588.912831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196347 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.329 local terms energy: -164.002557 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -582.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604237 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.255 local terms energy: -151.600270 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -588.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255361 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.012 local terms energy: -153.925412 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.528 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: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -585.556896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.864193 (E_RNA) where: Base-Base interactions energy: -425.989 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.004 local terms energy: -159.871852 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.748 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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -568.933067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442920 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.007 local terms energy: -157.737247 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -557.386055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.428705 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.212 local terms energy: -142.775504 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -548.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493021 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.008 local terms energy: -131.747084 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -554.553000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.553000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320757 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.000 local terms energy: -155.478322 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -611.297321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.297321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375811 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -175.777 Base-Backbone interact. energy: -0.123 local terms energy: -162.314626 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -600.254110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629919 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.206 local terms energy: -161.983896 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -590.390850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561543 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.287 local terms energy: -153.691595 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.435 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: 492 Temperature: 1.050000 Total energy: -595.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847566 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.002 local terms energy: -160.728944 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -582.223059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568574 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.002 local terms energy: -154.596372 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.990 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -574.873266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969599 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -160.601311 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -568.322508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608202 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.641 local terms energy: -139.982672 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -578.432950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047388 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.043 local terms energy: -159.648186 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -563.667491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167607 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.005 local terms energy: -148.573049 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.535 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: 492 Temperature: 1.350000 Total energy: -548.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103010 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.007 local terms energy: -138.096692 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -45.912 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: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -613.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429837 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.000 local terms energy: -168.406077 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.178 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: 493 Temperature: 0.950000 Total energy: -604.743498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.743498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367777 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.131 local terms energy: -171.567920 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -51.557 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: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -604.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564649 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.000 local terms energy: -166.327853 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -591.095883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318499 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.290 local terms energy: -158.076392 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -49.761 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: 493 Temperature: 1.100000 Total energy: -573.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740838 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.046 local terms energy: -147.505489 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -574.412528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991883 (E_RNA) where: Base-Base interactions energy: -432.130 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.001 local terms energy: -142.860642 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -556.673574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052724 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.117 local terms energy: -154.684055 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.855 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -560.235897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823022 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.003 local terms energy: -135.579434 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -557.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019996 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.011 local terms energy: -137.367077 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -546.355894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997284 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.226740 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.552168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710057 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.000 local terms energy: -168.657452 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.117 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: 494 Temperature: 0.950000 Total energy: -609.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.742579 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.575 local terms energy: -170.906874 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -52.007 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: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -608.289582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.289582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440564 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.003 local terms energy: -167.616481 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -590.477320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.477320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497646 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.365638 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -577.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495610 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.225 local terms energy: -154.583218 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -49.700 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: 494 Temperature: 1.150000 Total energy: -573.470786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.749240 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.125 local terms energy: -151.710142 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.691 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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -570.077817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.927994 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.216 local terms energy: -149.369604 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -571.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884436 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.013 local terms energy: -149.555758 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -543.169856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538811 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.006 local terms energy: -139.545781 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -538.515935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346652 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.004 local terms energy: -141.527705 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -608.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484474 (E_RNA) where: Base-Base interactions energy: -447.889 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.004 local terms energy: -160.590855 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -600.109291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473656 (E_RNA) where: Base-Base interactions energy: -439.498 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.282 local terms energy: -160.694137 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.714 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -604.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278870 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.042 local terms energy: -166.600277 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -587.729769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996092 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.002 local terms energy: -153.581694 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -590.655875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905812 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.002 local terms energy: -150.632519 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -588.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708690 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.003 local terms energy: -153.642031 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -571.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844792 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -150.165102 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -556.841671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811128 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.677 local terms energy: -145.102414 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -572.252068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639438 (E_RNA) where: Base-Base interactions energy: -427.134 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.239 local terms energy: -145.420303 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.387 (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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -543.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432098 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.002 local terms energy: -127.627570 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -601.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.148031 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.007 local terms energy: -168.664149 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -51.121 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -599.270283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.270283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.421891 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.212 local terms energy: -161.944139 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -598.740016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014213 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.017 local terms energy: -156.138527 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.625 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -590.388382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772696 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.044 local terms energy: -160.530471 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -599.806531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057115 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.002 local terms energy: -164.525305 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -578.774409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995894 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.160 local terms energy: -153.421004 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.028 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: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -567.785263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850873 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.003 local terms energy: -153.813695 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -546.779284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.075463 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.004 local terms energy: -145.133363 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.251 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: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -561.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441441 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.163 local terms energy: -145.859925 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -47.107 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: 496 Temperature: 1.350000 Total energy: -550.697301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.085222 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.021 local terms energy: -136.127801 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -601.908007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132041 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.043 local terms energy: -164.468012 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.214 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -596.104216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112772 (E_RNA) where: Base-Base interactions energy: -445.764 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.041 local terms energy: -150.307932 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -594.229116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754157 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.161 local terms energy: -163.387196 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -584.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085786 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.000 local terms energy: -157.109109 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -592.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399131 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.007 local terms energy: -147.991686 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -570.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716827 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.000 local terms energy: -161.080752 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -575.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611421 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.005 local terms energy: -156.066678 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -49.345 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: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -555.226221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.226221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328522 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -154.560 Base-Backbone interact. energy: 1.127 local terms energy: -144.309455 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -561.772212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052429 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.007 local terms energy: -147.523965 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -544.833236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186941 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.018 local terms energy: -150.008600 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -46.870 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -604.046190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240197 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.001 local terms energy: -161.546841 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -52.302 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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -607.489145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.489145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717725 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.003 local terms energy: -168.186074 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.671 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: 498 Temperature: 1.000000 Total energy: -599.193157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.193157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.680468 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.122 local terms energy: -159.409686 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.207 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -576.702647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297315 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.004 local terms energy: -157.676337 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.391 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -583.060136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455011 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.003 local terms energy: -159.138347 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -46.974 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.468499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751058 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -146.490305 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.064 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: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -576.475615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965662 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.007 local terms energy: -155.616788 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -567.303183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445662 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.003 local terms energy: -149.589936 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -550.128188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616581 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.003 local terms energy: -138.806090 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.279 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -540.583213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807445 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.002 local terms energy: -139.556909 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -49.986 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: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -605.235660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420081 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.016 local terms energy: -164.530420 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -609.310137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489474 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -175.031 Base-Backbone interact. energy: 0.120 local terms energy: -166.720976 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -593.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694034 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.000 local terms energy: -159.027020 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -589.598179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945444 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.122 local terms energy: -152.342586 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.391 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.511207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.641848 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.218598 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.765 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: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -580.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940113 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.011 local terms energy: -161.169853 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -566.338263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.806907 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.240 local terms energy: -144.608531 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -564.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684929 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.020 local terms energy: -150.731135 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -567.117757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.617406 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.122 local terms energy: -156.552355 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -544.657451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.657451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653784 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.002 local terms energy: -140.972287 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -607.296862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.296862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614383 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.280 local terms energy: -165.262497 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -604.563314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946691 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.001 local terms energy: -163.884811 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -594.245130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433633 (E_RNA) where: Base-Base interactions energy: -447.262 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.002 local terms energy: -147.169403 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.767 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: 500 Temperature: 1.050000 Total energy: -587.114838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214280 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.016 local terms energy: -160.042766 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -582.993760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103551 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.212 local terms energy: -157.952396 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.146 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: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -567.946094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087379 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.049 local terms energy: -139.725254 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.580 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -565.425692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679778 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.002 local terms energy: -154.556347 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -581.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236928 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.001 local terms energy: -157.396226 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -552.038941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473305 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.042 local terms energy: -135.722567 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -550.037016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.037016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361891 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.250 local terms energy: -130.420825 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -48.316 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -616.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.629027 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.001 local terms energy: -173.470800 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060457 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.003 local terms energy: -160.247210 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -605.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.295238 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.003 local terms energy: -160.058971 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -597.968009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123857 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.289 local terms energy: -161.070727 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -580.591451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146974 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -152.986876 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -578.117233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.117233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142280 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.005 local terms energy: -162.852844 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -564.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.648334 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.000 local terms energy: -151.658819 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -568.091205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.091205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368821 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.001 local terms energy: -146.153354 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -548.200659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.283759 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.018 local terms energy: -134.058676 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.033 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: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -549.439153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880857 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.002 local terms energy: -145.645641 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13817599 moves confirmed later: 14013547 all moves confirmed: 27831146 percent of confirmed moves: 3.478893 current total energy: -593.327993 recalc. total energy: -593.327993 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15056757 moves confirmed later: 15272639 all moves confirmed: 30329396 percent of confirmed moves: 3.791174 current total energy: -580.943230 recalc. total energy: -580.943230 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14233999 moves confirmed later: 14430632 all moves confirmed: 28664631 percent of confirmed moves: 3.583079 current total energy: -547.463192 recalc. total energy: -547.463192 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14016296 moves confirmed later: 14212542 all moves confirmed: 28228838 percent of confirmed moves: 3.528605 current total energy: -557.101820 recalc. total energy: -557.101820 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14257407 moves confirmed later: 14462816 all moves confirmed: 28720223 percent of confirmed moves: 3.590028 current total energy: -537.073534 recalc. total energy: -537.073534 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13844943 moves confirmed later: 14039150 all moves confirmed: 27884093 percent of confirmed moves: 3.485512 current total energy: -528.175150 recalc. total energy: -528.175150 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13986390 moves confirmed later: 14186464 all moves confirmed: 28172854 percent of confirmed moves: 3.521607 current total energy: -527.722038 recalc. total energy: -527.722038 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14509002 moves confirmed later: 14718515 all moves confirmed: 29227517 percent of confirmed moves: 3.653440 current total energy: -492.763593 recalc. total energy: -492.763593 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14683653 moves confirmed later: 14899639 all moves confirmed: 29583292 percent of confirmed moves: 3.697912 current total energy: -492.080937 recalc. total energy: -492.080937 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15008870 moves confirmed later: 15227463 all moves confirmed: 30236333 percent of confirmed moves: 3.779542 current total energy: -482.816604 recalc. total energy: -482.816604 out arg RESULTS//1/ID_200-48b920f4_01 Time of doing 8000000 iterations: 6584.295 seconds