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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/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/H53-30737f1a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H53-30737f1a/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -390.249645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.249645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272677 (E_RNA) where: Base-Base interactions energy: -288.347 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.639 local terms energy: -119.371708 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 17.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -415.905544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.774600 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.049 local terms energy: -130.580040 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 12.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.403296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339667 (E_RNA) where: Base-Base interactions energy: -308.954 where: short stacking energy: -120.232 Base-Backbone interact. energy: -1.000 local terms energy: -113.386036 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -426.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460830 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.038 local terms energy: -123.977031 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -403.455726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.455726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.387528 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.880 local terms energy: -103.308634 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -439.255784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.255784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317138 (E_RNA) where: Base-Base interactions energy: -331.798 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.088 local terms energy: -118.430796 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -447.164353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.164353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.207119 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -129.808 Base-Backbone interact. energy: 1.472 local terms energy: -129.134401 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 14.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -415.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237395 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.558 local terms energy: -105.037820 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -397.881574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.881574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.226721 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.596 local terms energy: -127.040834 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -452.760876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.760876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.350936 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -133.123 Base-Backbone interact. energy: 0.363 local terms energy: -125.333937 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 13.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -472.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450977 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.297 local terms energy: -127.508980 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.198778 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.508 local terms energy: -117.829446 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -481.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000524 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -127.368 Base-Backbone interact. energy: -1.021 local terms energy: -136.954594 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 6.810 (S_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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -439.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460676 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -128.829 Base-Backbone interact. energy: 0.030 local terms energy: -136.740871 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055023 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.204 local terms energy: -132.251653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -443.110294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.110294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122071 (E_RNA) where: Base-Base interactions energy: -343.513 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.073 local terms energy: -114.535724 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -426.325751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.600787 (E_RNA) where: Base-Base interactions energy: -313.520 where: short stacking energy: -118.333 Base-Backbone interact. energy: -1.200 local terms energy: -119.881047 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 8.275 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -512.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866468 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -138.014 Base-Backbone interact. energy: -1.231 local terms energy: -136.616940 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142629 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.333 local terms energy: -114.662869 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.230632 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -126.220 Base-Backbone interact. energy: 0.684 local terms energy: -121.499266 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 19.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -425.584069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.872111 (E_RNA) where: Base-Base interactions energy: -313.504 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.174 local terms energy: -123.194286 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -445.498035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.498035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.190706 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.278 local terms energy: -126.967894 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 6.693 (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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148484 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.808 local terms energy: -142.799594 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -492.544875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.459176 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.127 local terms energy: -134.864959 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -429.826495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.826495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.495969 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.031 local terms energy: -126.123701 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -411.982398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.982398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412839 (E_RNA) where: Base-Base interactions energy: -294.936 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.238 local terms energy: -134.238765 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 18.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -444.145061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528416 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.287 local terms energy: -127.224457 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -482.305924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.305924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.889635 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.339 local terms energy: -147.755707 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150869 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.126 local terms energy: -148.799591 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.366 (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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -501.062899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.062899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075490 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -140.435 Base-Backbone interact. energy: 0.257 local terms energy: -120.361325 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.759662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.549300 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.425 local terms energy: -138.829979 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -423.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.421335 (E_RNA) where: Base-Base interactions energy: -318.941 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.804 local terms energy: -120.675832 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 16.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -466.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118352 (E_RNA) where: Base-Base interactions energy: -350.501 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.381 local terms energy: -122.235607 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.880031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.880031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.973042 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.681 local terms energy: -111.042360 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -480.142705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456218 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -144.808 Base-Backbone interact. energy: 1.533 local terms energy: -127.525331 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 14.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135180 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.457 local terms energy: -148.894128 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -514.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.209970 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.463 local terms energy: -138.756760 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -500.453145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.453145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175735 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.562 local terms energy: -130.553485 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -473.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282854 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -133.602 Base-Backbone interact. energy: -1.046 local terms energy: -134.865944 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -495.921452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716800 (E_RNA) where: Base-Base interactions energy: -360.152 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.345 local terms energy: -137.220226 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -421.927383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.927383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.459368 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.807 local terms energy: -124.316617 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 16.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -486.936599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.936599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.649906 (E_RNA) where: Base-Base interactions energy: -362.737 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.152 local terms energy: -141.522883 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 15.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -416.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949886 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -121.609 Base-Backbone interact. energy: 2.923 local terms energy: -119.984456 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -30.883 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -525.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666833 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -139.147 Base-Backbone interact. energy: -0.015 local terms energy: -135.719729 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -528.178573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534127 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.951 local terms energy: -138.842297 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.389281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854727 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.645 local terms energy: -143.601936 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556422 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.614 local terms energy: -146.131282 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -507.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508634 (E_RNA) where: Base-Base interactions energy: -366.854 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.282 local terms energy: -145.373283 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -441.008167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.008167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970153 (E_RNA) where: Base-Base interactions energy: -326.699 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.972 local terms energy: -119.541629 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -496.206629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.193777 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.909 local terms energy: -129.200584 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 17.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.994 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -399.748259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.462987 (E_RNA) where: Base-Base interactions energy: -309.550 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.439 local terms energy: -110.474087 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 20.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -456.350071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.491857 (E_RNA) where: Base-Base interactions energy: -342.765 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.160 local terms energy: -127.808803 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -524.584623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.584623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875172 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.057 local terms energy: -143.916853 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.235677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989083 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -145.500 Base-Backbone interact. energy: 0.402 local terms energy: -145.862501 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -502.730550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885311 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -138.114 Base-Backbone interact. energy: -1.093 local terms energy: -149.451248 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 9.155 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -510.245136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457546 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.543 local terms energy: -140.250067 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 3.212 (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: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -490.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476089 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.411 local terms energy: -134.398084 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -503.729710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.729710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905929 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -145.173 Base-Backbone interact. energy: 0.791 local terms energy: -144.281013 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.777746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.777746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.540610 (E_RNA) where: Base-Base interactions energy: -315.090 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.376 local terms energy: -126.851643 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -483.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104004 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.024 local terms energy: -133.846372 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -396.955905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.574454 (E_RNA) where: Base-Base interactions energy: -286.750 where: short stacking energy: -115.861 Base-Backbone interact. energy: -1.501 local terms energy: -127.323856 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -548.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027517 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -152.953 Base-Backbone interact. energy: 0.584 local terms energy: -145.597210 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 3.248 (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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -524.718886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488873 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.051 local terms energy: -147.959688 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.013140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.013140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628029 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.502 local terms energy: -150.790056 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -497.940816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164484 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.603 local terms energy: -143.142743 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -519.103507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237676 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.763 local terms energy: -149.015982 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 14.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -487.334578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.084111 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.742 local terms energy: -130.305593 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 4.750 (S_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: 17 Temperature: 1.250000 Total energy: -491.580872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284714 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.005 local terms energy: -148.874482 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 15.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -424.500355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.500355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.370966 (E_RNA) where: Base-Base interactions energy: -321.985 where: short stacking energy: -123.924 Base-Backbone interact. energy: -0.169 local terms energy: -113.217445 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -400.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.311253 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.516 local terms energy: -120.058138 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 20.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -548.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845810 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.472 local terms energy: -151.845416 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.241959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584047 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -143.377 Base-Backbone interact. energy: 0.034 local terms energy: -142.193989 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -506.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.775591 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.022 local terms energy: -138.507070 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -528.589703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.022762 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.708 local terms energy: -153.070733 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.874638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.420894 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.876 local terms energy: -139.646575 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.514846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.514846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.223320 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.007 local terms energy: -139.988159 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -481.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130171 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.222 local terms energy: -120.837461 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -432.149871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933653 (E_RNA) where: Base-Base interactions energy: -330.871 where: short stacking energy: -126.046 Base-Backbone interact. energy: -0.859 local terms energy: -119.203327 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 18.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -392.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.547312 (E_RNA) where: Base-Base interactions energy: -284.873 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.252 local terms energy: -117.433718 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -548.202977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182717 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -153.616 Base-Backbone interact. energy: 0.048 local terms energy: -148.679882 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -543.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534328 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.783 local terms energy: -154.194015 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -523.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993274 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -146.471 Base-Backbone interact. energy: -2.236 local terms energy: -140.381070 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -541.890155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.890155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206647 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.066 local terms energy: -152.902341 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 14.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -511.435175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.435175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.815173 (E_RNA) where: Base-Base interactions energy: -368.216 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.033 local terms energy: -147.566009 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 4.380 (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: 19 Temperature: 1.150000 Total energy: -508.873944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366105 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.795 local terms energy: -151.368456 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -478.848587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.537214 (E_RNA) where: Base-Base interactions energy: -353.719 where: short stacking energy: -132.965 Base-Backbone interact. energy: -1.101 local terms energy: -130.864960 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -458.380189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215942 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.080 local terms energy: -116.293099 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -36.763 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -423.729659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.729659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247254 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -128.733 Base-Backbone interact. energy: -1.545 local terms energy: -125.026259 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 22.518 (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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -405.982452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.982452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.891272 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -114.234 Base-Backbone interact. energy: 3.211 local terms energy: -108.794136 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -555.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520400 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.463 local terms energy: -139.856247 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710014 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.060 local terms energy: -148.969230 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -542.221449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031594 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -153.918 Base-Backbone interact. energy: -1.288 local terms energy: -154.694800 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 13.810 (S_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: 20 Temperature: 1.050000 Total energy: -514.718102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061939 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.759 local terms energy: -143.659319 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.032 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -511.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055564 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.085 local terms energy: -133.659755 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -513.004741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.429872 (E_RNA) where: Base-Base interactions energy: -375.357 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.073 local terms energy: -140.817212 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -450.878225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.878225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046344 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.282 local terms energy: -116.066768 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 6.168 (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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -469.741283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.741283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506416 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.314 local terms energy: -127.654427 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -418.960486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.279309 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.480 local terms energy: -110.867227 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -4.976 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -417.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.327897 (E_RNA) where: Base-Base interactions energy: -308.752 where: short stacking energy: -124.792 Base-Backbone interact. energy: -1.130 local terms energy: -132.445539 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 24.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -564.353440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065876 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.431 local terms energy: -156.004214 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -552.519757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165636 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.414 local terms energy: -153.411596 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 12.646 (S_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: 21 Temperature: 1.000000 Total energy: -537.833843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765356 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -149.737 Base-Backbone interact. energy: 0.096 local terms energy: -143.545376 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -526.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035019 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.367 local terms energy: -142.155601 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.665073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019573 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.390 local terms energy: -138.494648 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -506.730980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.730980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737154 (E_RNA) where: Base-Base interactions energy: -387.249 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.208 local terms energy: -122.280335 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -473.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307326 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -131.099 Base-Backbone interact. energy: 1.270 local terms energy: -132.961708 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -427.931304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.931304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.847835 (E_RNA) where: Base-Base interactions energy: -323.561 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.336 local terms energy: -115.950123 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -452.308192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.308192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256520 (E_RNA) where: Base-Base interactions energy: -336.954 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.305 local terms energy: -124.998034 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.964 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -418.963613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.873976 (E_RNA) where: Base-Base interactions energy: -337.074 where: short stacking energy: -125.742 Base-Backbone interact. energy: -1.843 local terms energy: -100.957177 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 20.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -561.984831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723203 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.422 local terms energy: -153.612863 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -550.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910910 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.745 local terms energy: -153.446789 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 13.304 (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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -522.863567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160016 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.015 local terms energy: -145.712574 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 12.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -519.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531253 (E_RNA) where: Base-Base interactions energy: -375.589 where: short stacking energy: -137.935 Base-Backbone interact. energy: 0.582 local terms energy: -145.524660 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -515.129609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377536 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.905 local terms energy: -135.480389 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 7.248 (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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -501.128792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.854326 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.088 local terms energy: -134.602373 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 2.726 (S_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: 22 Temperature: 1.200000 Total energy: -464.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377585 (E_RNA) where: Base-Base interactions energy: -333.684 where: short stacking energy: -119.779 Base-Backbone interact. energy: 1.735 local terms energy: -137.428825 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -441.013352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.013352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.232156 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -125.998 Base-Backbone interact. energy: 0.070 local terms energy: -131.364918 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -463.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.050713 (E_RNA) where: Base-Base interactions energy: -339.643 where: short stacking energy: -126.428 Base-Backbone interact. energy: 2.152 local terms energy: -134.559225 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -432.968297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.103235 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.537 local terms energy: -125.779824 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 19.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.311196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414631 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.570 local terms energy: -146.148702 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -545.289526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767075 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.278 local terms energy: -152.954036 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 14.478 (S_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: 23 Temperature: 1.000000 Total energy: -529.125258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007902 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.043 local terms energy: -153.463690 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -518.539921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449614 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -144.702 Base-Backbone interact. energy: -1.084 local terms energy: -133.024910 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -520.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966244 (E_RNA) where: Base-Base interactions energy: -387.316 where: short stacking energy: -145.468 Base-Backbone interact. energy: 2.509 local terms energy: -137.159131 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -475.404213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.404213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233612 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -130.603 Base-Backbone interact. energy: -1.206 local terms energy: -140.244070 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -490.055401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.999053 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.033 local terms energy: -128.358271 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 2.944 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -449.426524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.426524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.269513 (E_RNA) where: Base-Base interactions energy: -329.244 where: short stacking energy: -119.555 Base-Backbone interact. energy: 1.864 local terms energy: -129.889336 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 7.843 (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: 23 Temperature: 1.300000 Total energy: -450.260055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.011541 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -120.174 Base-Backbone interact. energy: -0.453 local terms energy: -136.009168 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -393.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.488016 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.803 local terms energy: -106.304052 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 21.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -553.642226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.249608 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.345 local terms energy: -156.084211 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -572.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.722579 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.891 local terms energy: -138.296250 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.663 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: 24 Temperature: 1.000000 Total energy: -533.549809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824490 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.898 local terms energy: -149.032213 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 15.275 (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: 24 Temperature: 1.050000 Total energy: -526.806560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.806560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.571088 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.696 local terms energy: -143.774643 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -537.243286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.227290 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -144.812 Base-Backbone interact. energy: 0.164 local terms energy: -145.217785 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 1.984 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.077516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190591 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.007 local terms energy: -138.602497 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -469.222120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.222120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.599885 (E_RNA) where: Base-Base interactions energy: -349.743 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.128 local terms energy: -125.984823 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -491.684640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.684640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079263 (E_RNA) where: Base-Base interactions energy: -380.236 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.973 local terms energy: -115.870615 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -419.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114821 (E_RNA) where: Base-Base interactions energy: -322.311 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.692 local terms energy: -111.111767 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 14.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -445.968410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.968410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.387573 (E_RNA) where: Base-Base interactions energy: -339.963 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.263 local terms energy: -115.161273 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -545.492281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647398 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.665 local terms energy: -151.452448 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 14.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -576.247856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.247856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414769 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.410 local terms energy: -137.475321 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -536.738727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777337 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.188 local terms energy: -149.327730 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -514.725313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.725313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943666 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.371 local terms energy: -143.525254 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -520.494706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092383 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -147.156 Base-Backbone interact. energy: -0.733 local terms energy: -135.219879 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -482.572694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.572694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.627325 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.970 local terms energy: -132.164819 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 5.055 (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: 25 Temperature: 1.200000 Total energy: -480.503876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.503876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383811 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.152 local terms energy: -128.051516 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -491.234355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.015193 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -128.552 Base-Backbone interact. energy: 1.743 local terms energy: -133.210505 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. 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: -402.538931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.538931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.198287 (E_RNA) where: Base-Base interactions energy: -307.585 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.596 local terms energy: -116.017369 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 21.659 (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: 25 Temperature: 1.350000 Total energy: -440.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.542411 (E_RNA) where: Base-Base interactions energy: -327.413 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.365 local terms energy: -120.570791 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -589.531732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753245 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.472 local terms energy: -157.459080 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.733 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -535.088544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330247 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -157.902 Base-Backbone interact. energy: 0.071 local terms energy: -149.647986 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 15.242 (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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -534.157565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.654276 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -142.054 Base-Backbone interact. energy: 3.392 local terms energy: -146.613877 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.735 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -522.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996901 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.005 local terms energy: -140.706178 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 12.566 (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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -524.068165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.068165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368128 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.632 local terms energy: -136.131389 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.145 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -477.015730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.015730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301952 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.518 local terms energy: -134.522239 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -487.705671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.705671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599654 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -138.341 Base-Backbone interact. energy: 0.737 local terms energy: -126.562845 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -491.357045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.357045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959597 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.190 local terms energy: -130.763442 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 7.603 (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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -439.109980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.109980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.104447 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.016 local terms energy: -118.520151 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -383.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211127 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.695 local terms energy: -112.030908 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 27.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -583.700373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877430 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -165.306 Base-Backbone interact. energy: 4.266 local terms energy: -158.045711 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -539.301420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098851 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.934 local terms energy: -151.707550 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 13.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -536.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545824 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -148.844 Base-Backbone interact. energy: -1.287 local terms energy: -155.396268 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -532.519571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526086 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.605 local terms energy: -143.647152 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -510.195062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.195062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.937158 (E_RNA) where: Base-Base interactions energy: -382.902 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.106 local terms energy: -140.929960 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 13.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -500.542793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.542793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778932 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -132.555 Base-Backbone interact. energy: 1.135 local terms energy: -134.658453 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -464.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.113636 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -132.119 Base-Backbone interact. energy: -1.262 local terms energy: -124.672613 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 5.657 (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: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -478.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.739769 (E_RNA) where: Base-Base interactions energy: -348.682 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.156 local terms energy: -132.901926 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -453.481134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.481134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.227370 (E_RNA) where: Base-Base interactions energy: -338.772 where: short stacking energy: -120.252 Base-Backbone interact. energy: -0.501 local terms energy: -118.847530 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -383.807392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.807392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516003 (E_RNA) where: Base-Base interactions energy: -288.755 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.504 local terms energy: -115.256335 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 20.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -578.838688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991687 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.237 local terms energy: -148.941572 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.495546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345123 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.549 local terms energy: -152.113739 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 14.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -538.678959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.214428 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -145.587 Base-Backbone interact. energy: -1.419 local terms energy: -148.593903 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -538.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317246 (E_RNA) where: Base-Base interactions energy: -395.133 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.460 local terms energy: -145.279191 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -511.015822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.351410 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.035 local terms energy: -145.689315 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 13.336 (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: 28 Temperature: 1.150000 Total energy: -503.948062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.948062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.278499 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.426 local terms energy: -140.407443 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 3.330 (S_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: 28 Temperature: 1.200000 Total energy: -513.096411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.096411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.192244 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.354 local terms energy: -138.367807 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -449.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772691 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -132.472 Base-Backbone interact. energy: 1.042 local terms energy: -123.724381 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 11.508 (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: 28 Temperature: 1.300000 Total energy: -433.129054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.129054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248851 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -116.534 Base-Backbone interact. energy: -0.028 local terms energy: -113.496648 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -363.841477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389676 (E_RNA) where: Base-Base interactions energy: -266.643 where: short stacking energy: -102.769 Base-Backbone interact. energy: -1.017 local terms energy: -120.328129 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 23.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -580.820864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142251 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.877 local terms energy: -148.764945 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -556.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.709772 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.290 local terms energy: -144.896879 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -543.640716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.356264 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -157.710 Base-Backbone interact. energy: 0.365 local terms energy: -141.449056 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -530.286160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037889 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.052 local terms energy: -142.918418 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -528.770087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.770087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766880 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.353 local terms energy: -139.773407 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -535.661261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966498 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.131 local terms energy: -141.962817 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -496.383863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.383863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.702523 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -133.874 Base-Backbone interact. energy: -0.008 local terms energy: -134.394470 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -453.959129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.959129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.497605 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.404 local terms energy: -119.028704 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -436.754917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.754917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.611375 (E_RNA) where: Base-Base interactions energy: -326.123 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.977 local terms energy: -117.511333 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -354.283893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.283893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.821753 (E_RNA) where: Base-Base interactions energy: -258.567 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.676 local terms energy: -122.578560 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 27.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -555.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724113 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.254 local terms energy: -149.698395 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.136 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -570.889734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029251 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.653 local terms energy: -156.576274 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -517.896587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.393088 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.095 local terms energy: -126.703368 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 11.497 (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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.565572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266079 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.437 local terms energy: -150.562130 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -525.792195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120946 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.483 local terms energy: -138.694171 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 3.329 (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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -519.764636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.764636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.290073 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.113 local terms energy: -130.113177 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -509.598425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.598425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.405500 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.187 local terms energy: -139.607018 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.807 (S_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: -456.830038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.830038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.533831 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -130.127 Base-Backbone interact. energy: 3.321 local terms energy: -125.367432 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -422.121826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.121826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877790 (E_RNA) where: Base-Base interactions energy: -301.835 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.724 local terms energy: -133.318661 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 13.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -362.335470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.335470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.053247 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.546 local terms energy: -126.110856 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 23.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -562.837757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345476 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -157.832 Base-Backbone interact. energy: 0.190 local terms energy: -144.374524 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -576.519973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946828 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.893 local terms energy: -148.027804 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -45.847 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.088608 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.356 local terms energy: -140.403601 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -529.011467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315347 (E_RNA) where: Base-Base interactions energy: -391.247 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.874 local terms energy: -138.555428 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -526.567395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.567395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240134 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.088 local terms energy: -142.863394 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -502.932975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.740716 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.077 local terms energy: -132.704805 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -503.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.074106 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.062 local terms energy: -138.373271 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -438.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.985991 (E_RNA) where: Base-Base interactions energy: -336.097 where: short stacking energy: -122.041 Base-Backbone interact. energy: -1.233 local terms energy: -108.655784 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 7.487 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -445.182677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.182677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.374019 (E_RNA) where: Base-Base interactions energy: -346.297 where: short stacking energy: -134.009 Base-Backbone interact. energy: 7.375 local terms energy: -113.451855 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -380.663143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.663143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.169535 (E_RNA) where: Base-Base interactions energy: -286.802 where: short stacking energy: -109.347 Base-Backbone interact. energy: 0.273 local terms energy: -113.640939 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 19.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -584.621791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768754 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.134 local terms energy: -162.178632 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -550.060655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448100 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.494 local terms energy: -150.005398 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.401 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: 32 Temperature: 1.000000 Total energy: -541.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005749 (E_RNA) where: Base-Base interactions energy: -396.344 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.165 local terms energy: -146.496632 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -527.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.306834 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.012 local terms energy: -148.130460 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 12.536 (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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -510.970423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565944 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -141.271 Base-Backbone interact. energy: 0.996 local terms energy: -136.046100 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.596 (S_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: 32 Temperature: 1.150000 Total energy: -520.142815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077540 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.077 local terms energy: -139.031646 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 12.935 (S_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: 32 Temperature: 1.200000 Total energy: -509.396343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.453034 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.001 local terms energy: -124.879801 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -424.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220884 (E_RNA) where: Base-Base interactions energy: -314.865 where: short stacking energy: -115.222 Base-Backbone interact. energy: 0.437 local terms energy: -122.792613 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -30.854 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -436.991176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.991176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.232369 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.219 local terms energy: -122.984444 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -367.842465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.842465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.439474 (E_RNA) where: Base-Base interactions energy: -279.316 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.248 local terms energy: -113.875481 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 25.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -593.484155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907713 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.207 local terms energy: -159.432275 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -546.691102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311453 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.887 local terms energy: -151.214373 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 4.620 (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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -547.599784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969202 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -148.843 Base-Backbone interact. energy: 1.249 local terms energy: -141.510411 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -531.586950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.586950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569722 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.009 local terms energy: -157.212188 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 13.983 (S_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: 33 Temperature: 1.100000 Total energy: -505.639327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.639327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308311 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -141.488 Base-Backbone interact. energy: 1.616 local terms energy: -152.062100 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -511.531714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.531714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537628 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.995 local terms energy: -132.950326 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -507.271055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554590 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.011 local terms energy: -134.768996 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -426.923190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.923190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.021139 (E_RNA) where: Base-Base interactions energy: -306.430 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.438 local terms energy: -130.153066 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -452.845356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.845356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.562367 (E_RNA) where: Base-Base interactions energy: -318.468 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.224 local terms energy: -138.870342 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -380.749504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.585918 (E_RNA) where: Base-Base interactions energy: -280.347 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.213 local terms energy: -120.025850 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 19.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.226121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226121 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.157 local terms energy: -160.385019 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.246 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -542.573953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436081 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.102 local terms energy: -148.777707 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -554.382219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539454 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.543 local terms energy: -147.496241 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -529.545798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833924 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.490 local terms energy: -142.556845 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 13.288 (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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -523.625429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.012512 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.663 local terms energy: -141.685775 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -496.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.822087 (E_RNA) where: Base-Base interactions energy: -367.036 where: short stacking energy: -148.610 Base-Backbone interact. energy: 0.840 local terms energy: -132.626381 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -508.308799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.054983 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.364 local terms energy: -141.022154 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 14.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -438.650182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.650182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.054563 (E_RNA) where: Base-Base interactions energy: -321.029 where: short stacking energy: -118.871 Base-Backbone interact. energy: -1.444 local terms energy: -122.581903 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -379.179833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.179833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067447 (E_RNA) where: Base-Base interactions energy: -278.426 where: short stacking energy: -99.961 Base-Backbone interact. energy: 0.110 local terms energy: -115.751091 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 14.888 (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: 34 Temperature: 1.350000 Total energy: -426.866966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.866966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.181480 (E_RNA) where: Base-Base interactions energy: -315.578 where: short stacking energy: -125.815 Base-Backbone interact. energy: -0.221 local terms energy: -120.382680 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 9.315 (S_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: 35 Temperature: 0.900000 Total energy: -587.921087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023804 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.259 local terms energy: -156.690306 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -46.407 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -562.475104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950656 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.854 local terms energy: -143.888808 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -541.206582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.206582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.586875 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.536 local terms energy: -150.336812 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -524.646422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065183 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.630 local terms energy: -137.912691 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -519.850378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.850378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246060 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.084 local terms energy: -136.213864 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 12.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -520.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240332 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.546 local terms energy: -134.381909 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -502.077826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.077826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704683 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.100 local terms energy: -129.910997 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -450.606074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.606074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.083844 (E_RNA) where: Base-Base interactions energy: -328.200 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.859 local terms energy: -130.024172 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 8.478 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -369.749290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.749290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.449978 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -99.888 Base-Backbone interact. energy: -1.347 local terms energy: -116.480364 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 23.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -426.592873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.592873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.019762 (E_RNA) where: Base-Base interactions energy: -321.564 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.063 local terms energy: -110.733670 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -591.039864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375775 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.937 local terms energy: -154.825520 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -565.529951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861164 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.867 local terms energy: -157.021659 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -539.454912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.454912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832039 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -149.127 Base-Backbone interact. energy: 1.054 local terms energy: -143.479512 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -36.285 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -529.574537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886007 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.463 local terms energy: -137.659618 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.225373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638490 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -149.790 Base-Backbone interact. energy: 0.205 local terms energy: -140.200581 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.937654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.864345 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.138 local terms energy: -146.234306 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 10.927 (S_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: 36 Temperature: 1.200000 Total energy: -493.758539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.758539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.018669 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -141.097 Base-Backbone interact. energy: 0.693 local terms energy: -128.771487 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -448.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602888 (E_RNA) where: Base-Base interactions energy: -329.384 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.999 local terms energy: -128.219672 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 9.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -448.541802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.541802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448669 (E_RNA) where: Base-Base interactions energy: -348.609 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.378 local terms energy: -109.461078 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. 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: -360.387707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.494296 (E_RNA) where: Base-Base interactions energy: -255.449 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.507 local terms energy: -118.538877 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -593.592769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938090 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.203 local terms energy: -159.273765 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -564.915762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357443 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -152.427 Base-Backbone interact. energy: 0.430 local terms energy: -161.263517 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -538.142514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465287 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.429 local terms energy: -147.622305 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -38.788 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -528.479523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.479523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808797 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.482 local terms energy: -150.729156 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -524.961687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035460 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.275 local terms energy: -137.180099 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -505.150426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.238676 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.041 local terms energy: -128.292978 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 15.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.810755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068708 (E_RNA) where: Base-Base interactions energy: -339.390 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.007 local terms energy: -136.671152 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.041 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -451.343487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.343487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.749394 (E_RNA) where: Base-Base interactions energy: -342.096 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.593 local terms energy: -117.246441 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -435.186004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.186004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843372 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -118.837 Base-Backbone interact. energy: 0.616 local terms energy: -116.328367 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 3.657 (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: 37 Temperature: 1.350000 Total energy: -388.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.211930 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.454 local terms energy: -104.888850 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 15.740 (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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.813305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.942971 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -167.055 Base-Backbone interact. energy: -1.180 local terms energy: -155.292748 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -46.272 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -555.709151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.709151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.033736 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.881 local terms energy: -147.861807 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -548.444471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.444471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730977 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.118 local terms energy: -165.590022 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -543.547354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.547354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.961977 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -151.542 Base-Backbone interact. energy: 0.070 local terms energy: -138.660028 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.507 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -517.647558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263716 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.053 local terms energy: -158.164890 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -546.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631542 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.593 local terms energy: -130.421414 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -489.482839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.482839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523647 (E_RNA) where: Base-Base interactions energy: -358.851 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.340 local terms energy: -132.333038 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -451.330679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.330679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.986063 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -122.500 Base-Backbone interact. energy: -0.345 local terms energy: -127.972306 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -385.069667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.069667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.578858 (E_RNA) where: Base-Base interactions energy: -294.853 where: short stacking energy: -114.711 Base-Backbone interact. energy: 0.197 local terms energy: -116.922681 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 26.509 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -459.502790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.438954 (E_RNA) where: Base-Base interactions energy: -332.256 where: short stacking energy: -116.320 Base-Backbone interact. energy: -1.057 local terms energy: -128.125386 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -586.486636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791688 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.316 local terms energy: -160.257362 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -544.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237006 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.309 local terms energy: -154.078837 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -558.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802269 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -156.493 Base-Backbone interact. energy: 1.954 local terms energy: -146.433634 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.076 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -533.686716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241073 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -151.675 Base-Backbone interact. energy: -0.031 local terms energy: -148.816138 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.582173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064816 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -150.608 Base-Backbone interact. energy: 0.144 local terms energy: -136.730147 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -40.054 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -504.908911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884551 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -143.353 Base-Backbone interact. energy: 1.419 local terms energy: -128.593584 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 1.976 (S_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: 39 Temperature: 1.200000 Total energy: -538.905060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364229 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.630 local terms energy: -146.543889 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -441.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.472291 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -124.380 Base-Backbone interact. energy: -2.548 local terms energy: -130.642442 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -389.119681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.119681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.506668 (E_RNA) where: Base-Base interactions energy: -278.941 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.347 local terms energy: -127.218515 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -426.656702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.656702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.100549 (E_RNA) where: Base-Base interactions energy: -310.023 where: short stacking energy: -109.080 Base-Backbone interact. energy: 0.304 local terms energy: -122.381911 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -577.662736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952518 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.346 local terms energy: -153.996669 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -544.448035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304612 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -159.613 Base-Backbone interact. energy: 0.091 local terms energy: -157.877654 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -557.141425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484989 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.234 local terms energy: -156.907144 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -535.873179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.873179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049369 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.012 local terms energy: -151.436713 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 13.176 (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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -542.895932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234023 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -151.720 Base-Backbone interact. energy: 3.580 local terms energy: -136.313382 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -497.174327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.174327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317549 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -130.658 Base-Backbone interact. energy: 0.426 local terms energy: -124.952883 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -535.320077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.320077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527518 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.441 local terms energy: -126.263412 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -435.582336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.582336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.350444 (E_RNA) where: Base-Base interactions energy: -317.336 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.064 local terms energy: -127.950208 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -458.327397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632162 (E_RNA) where: Base-Base interactions energy: -340.067 where: short stacking energy: -125.611 Base-Backbone interact. energy: 4.510 local terms energy: -127.074603 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -347.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.730256 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.179 local terms energy: -98.733942 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 19.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -587.518183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938289 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.477 local terms energy: -161.838996 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -45.389 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -561.762634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.334675 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.433 local terms energy: -150.979878 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.508 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -540.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709235 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.204 local terms energy: -151.814256 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -552.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.872225 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -154.116 Base-Backbone interact. energy: 0.627 local terms energy: -142.044131 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.078 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -522.830095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641237 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.000 local terms energy: -145.866569 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -43.037 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -559.229860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797738 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.676 local terms energy: -145.111984 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -501.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.175712 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.024 local terms energy: -123.609799 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -448.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051518 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -122.927 Base-Backbone interact. energy: 0.626 local terms energy: -122.123656 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -413.993074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.993074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066027 (E_RNA) where: Base-Base interactions energy: -299.644 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.450 local terms energy: -122.972167 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -353.097838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.097838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.962720 (E_RNA) where: Base-Base interactions energy: -259.289 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.363 local terms energy: -106.310203 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -562.292504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077388 (E_RNA) where: Base-Base interactions energy: -410.078 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.989 local terms energy: -153.988915 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -40.265 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.442832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700763 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.298 local terms energy: -156.124925 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -559.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139998 (E_RNA) where: Base-Base interactions energy: -414.229 where: short stacking energy: -154.819 Base-Backbone interact. energy: 2.806 local terms energy: -148.716978 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -533.232416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659057 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.061 local terms energy: -147.531200 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 12.427 (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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -556.743608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182281 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.508 Base-Backbone interact. energy: -1.127 local terms energy: -142.858919 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -507.849721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355024 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.038 local terms energy: -142.597401 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 12.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -469.280542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.498709 (E_RNA) where: Base-Base interactions energy: -344.655 where: short stacking energy: -121.419 Base-Backbone interact. energy: 0.541 local terms energy: -128.384598 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 3.218 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -484.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.383752 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -123.235 Base-Backbone interact. energy: -0.740 local terms energy: -130.375916 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -414.145745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.145745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.853247 (E_RNA) where: Base-Base interactions energy: -304.684 where: short stacking energy: -106.659 Base-Backbone interact. energy: -1.755 local terms energy: -115.413953 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -364.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251627 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -99.328 Base-Backbone interact. energy: 0.064 local terms energy: -112.221785 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -563.776285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318747 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -147.747 Base-Backbone interact. energy: -1.214 local terms energy: -159.397892 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -590.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369024 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.177 local terms energy: -161.495364 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -553.370928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.766664 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.902 local terms energy: -146.040827 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -570.600630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834931 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.421 local terms energy: -145.054346 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -519.526429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417239 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.001 local terms energy: -139.431525 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -506.504888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.056473 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.003 local terms energy: -130.385515 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 11.552 (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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -468.610441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.610441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430180 (E_RNA) where: Base-Base interactions energy: -349.444 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.284 local terms energy: -121.702458 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -504.076876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.076876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197603 (E_RNA) where: Base-Base interactions energy: -369.501 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.506 local terms energy: -136.202457 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -439.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824260 (E_RNA) where: Base-Base interactions energy: -324.897 where: short stacking energy: -123.510 Base-Backbone interact. energy: -0.112 local terms energy: -120.814698 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -392.269909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.010413 (E_RNA) where: Base-Base interactions energy: -288.912 where: short stacking energy: -113.213 Base-Backbone interact. energy: -0.868 local terms energy: -111.230302 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -591.632784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.632784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686977 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.228 local terms energy: -156.847515 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -560.837390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375945 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -158.624 Base-Backbone interact. energy: -1.386 local terms energy: -143.939466 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -38.948 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -582.201803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678803 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.735 local terms energy: -155.086287 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -44.012 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -551.442637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903217 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -153.385 Base-Backbone interact. energy: 8.337 local terms energy: -152.993272 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -524.462217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.462217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017676 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -151.169 Base-Backbone interact. energy: 0.117 local terms energy: -150.618444 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 13.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -506.633158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.633158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.057678 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.083 local terms energy: -137.528085 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -514.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715592 (E_RNA) where: Base-Base interactions energy: -383.272 where: short stacking energy: -140.768 Base-Backbone interact. energy: 0.110 local terms energy: -133.554373 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.838 (S_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: -448.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833886 (E_RNA) where: Base-Base interactions energy: -329.408 where: short stacking energy: -120.579 Base-Backbone interact. energy: 2.405 local terms energy: -127.830338 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 5.935 (S_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: 44 Temperature: 1.300000 Total energy: -435.993406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.993406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.882500 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.847 local terms energy: -116.292625 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -33.158 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -383.082951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.082951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.454883 (E_RNA) where: Base-Base interactions energy: -278.298 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.726 local terms energy: -119.430425 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 15.372 (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: 45 Temperature: 0.900000 Total energy: -589.931065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.058874 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.289 local terms energy: -165.146157 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.873149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080000 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.304 local terms energy: -162.255765 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -560.288001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557547 (E_RNA) where: Base-Base interactions energy: -412.098 where: short stacking energy: -149.937 Base-Backbone interact. energy: -1.014 local terms energy: -147.445768 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.360 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -530.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998219 (E_RNA) where: Base-Base interactions energy: -402.437 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.009 local terms energy: -142.752523 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.848776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380048 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -149.481 Base-Backbone interact. energy: 4.421 local terms energy: -137.566216 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -524.298289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265372 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.317 local terms energy: -136.272189 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -487.942735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.942735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834078 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.130 local terms energy: -136.277282 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 13.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -432.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.070533 (E_RNA) where: Base-Base interactions energy: -321.496 where: short stacking energy: -122.999 Base-Backbone interact. energy: -0.590 local terms energy: -115.984513 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 5.760 (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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -417.509416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.509416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.459964 (E_RNA) where: Base-Base interactions energy: -308.735 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.217 local terms energy: -112.507634 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -381.327785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174610 (E_RNA) where: Base-Base interactions energy: -274.261 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.597 local terms energy: -118.316659 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 11.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -595.956327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.956327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019735 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.703 local terms energy: -165.208869 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -593.559431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772771 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.442 local terms energy: -165.103551 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -546.281695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716060 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.237 local terms energy: -150.352936 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -557.668885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.026944 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -145.139 Base-Backbone interact. energy: 1.004 local terms energy: -151.458249 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -41.841 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.088300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702038 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -142.577 Base-Backbone interact. energy: 0.835 local terms energy: -151.812068 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -543.008727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.027428 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -150.000 Base-Backbone interact. energy: 0.351 local terms energy: -137.677620 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -512.340097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.340097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075860 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.061 local terms energy: -138.881158 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -478.879219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658905 (E_RNA) where: Base-Base interactions energy: -348.548 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.129 local terms energy: -132.981924 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 2.780 (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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -400.515844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.714375 (E_RNA) where: Base-Base interactions energy: -305.447 where: short stacking energy: -110.712 Base-Backbone interact. energy: 0.136 local terms energy: -108.404235 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 13.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -387.250424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.611544 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -113.698 Base-Backbone interact. energy: 0.649 local terms energy: -111.791805 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -28.263 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: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -595.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773396 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.147 local terms energy: -160.203486 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -46.741 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -587.728432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985862 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.734 local terms energy: -160.880300 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -550.335262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.357476 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -161.317 Base-Backbone interact. energy: 0.182 local terms energy: -150.896964 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 13.022 (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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -536.577074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.340108 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -142.601 Base-Backbone interact. energy: -1.555 local terms energy: -154.373492 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.763 (S_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: 47 Temperature: 1.100000 Total energy: -521.506310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.506310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154265 (E_RNA) where: Base-Base interactions energy: -390.615 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.731 local terms energy: -134.809218 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -509.134496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.134496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933213 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.676 local terms energy: -137.753180 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 12.799 (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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -516.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.669765 (E_RNA) where: Base-Base interactions energy: -385.045 where: short stacking energy: -140.577 Base-Backbone interact. energy: 1.641 local terms energy: -133.266332 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -477.843546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.843546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.754745 (E_RNA) where: Base-Base interactions energy: -360.869 where: short stacking energy: -140.519 Base-Backbone interact. energy: 1.941 local terms energy: -120.826574 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -33.564 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -394.687630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.858910 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -115.831 Base-Backbone interact. energy: 0.011 local terms energy: -112.019309 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. 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: -396.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.323441 (E_RNA) where: Base-Base interactions energy: -305.398 where: short stacking energy: -113.742 Base-Backbone interact. energy: 0.796 local terms energy: -106.721400 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 14.630 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -589.629954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775678 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.422 local terms energy: -155.314063 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -583.551890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769118 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.601 local terms energy: -152.684031 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -552.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497982 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -153.081 Base-Backbone interact. energy: -1.366 local terms energy: -137.884566 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.077 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: 48 Temperature: 1.050000 Total energy: -545.198906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163902 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.014 local terms energy: -155.194927 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 11.965 (S_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: 48 Temperature: 1.100000 Total energy: -531.542020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996295 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -147.773 Base-Backbone interact. energy: 2.664 local terms energy: -152.289665 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -499.692904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.875326 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.220 local terms energy: -136.877032 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 15.182 (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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -533.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949801 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -142.859 Base-Backbone interact. energy: 0.371 local terms energy: -146.429828 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -501.390320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.760852 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -132.744 Base-Backbone interact. energy: 0.774 local terms energy: -136.001370 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -421.933161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508560 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -124.149 Base-Backbone interact. energy: 0.929 local terms energy: -101.247120 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -426.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.394700 (E_RNA) where: Base-Base interactions energy: -321.255 where: short stacking energy: -119.512 Base-Backbone interact. energy: 1.321 local terms energy: -109.460665 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -587.238554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362482 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -160.828 Base-Backbone interact. energy: -1.392 local terms energy: -154.507451 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -551.553222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865387 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.593 local terms energy: -142.338489 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -573.311710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618858 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.741 local terms energy: -152.774169 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -543.670643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671770 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.688 local terms energy: -156.988971 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 15.001 (S_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: 49 Temperature: 1.100000 Total energy: -529.737321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082881 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -146.776 Base-Backbone interact. energy: 2.458 local terms energy: -148.188427 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -542.886732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.886732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754651 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -154.707 Base-Backbone interact. energy: 2.527 local terms energy: -147.474672 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.119 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -495.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215389 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.139 local terms energy: -137.636315 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 11.162 (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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -490.910782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.910782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.843985 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -135.361 Base-Backbone interact. energy: 0.576 local terms energy: -137.610826 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -443.764282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.764282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763552 (E_RNA) where: Base-Base interactions energy: -321.574 where: short stacking energy: -128.126 Base-Backbone interact. energy: 0.428 local terms energy: -129.617417 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -388.418218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.418218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816429 (E_RNA) where: Base-Base interactions energy: -281.290 where: short stacking energy: -106.501 Base-Backbone interact. energy: 0.398 local terms energy: -114.924408 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -591.448327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017087 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.478 local terms energy: -164.915480 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -555.915645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148119 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.388 local terms energy: -146.535560 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -40.405 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -542.609339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.609339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142084 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -153.996098 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 14.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -570.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512861 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.091 local terms energy: -152.139850 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -554.092670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342679 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -150.147 Base-Backbone interact. energy: -1.307 local terms energy: -144.807266 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -40.075 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -544.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659419 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.345 local terms energy: -143.355411 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -505.192452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.244852 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.076 local terms energy: -130.945496 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -44.520 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -494.810308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212284 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -131.284 Base-Backbone interact. energy: -1.075 local terms energy: -135.200895 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -497.764588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616455 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.035 local terms energy: -136.291698 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -414.605395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.605395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821449 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -119.071 Base-Backbone interact. energy: 2.245 local terms energy: -113.949196 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939037 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.314 local terms energy: -162.912201 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -550.915179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.515616 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.009 local terms energy: -150.717689 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.061 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -551.970029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322910 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -149.836 Base-Backbone interact. energy: 0.578 local terms energy: -143.178737 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.452 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.267088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362214 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.084 local terms energy: -153.545257 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -547.947292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284585 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.349 local terms energy: -146.944411 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -532.090015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.628075 (E_RNA) where: Base-Base interactions energy: -392.592 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.381 local terms energy: -139.655300 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -510.246335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262386 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.206 local terms energy: -140.179062 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 13.016 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -532.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.684031 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.056 local terms energy: -119.855439 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -483.084080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.084080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.962586 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.268 local terms energy: -121.357139 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -415.651831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.705823 (E_RNA) where: Base-Base interactions energy: -308.239 where: short stacking energy: -117.061 Base-Backbone interact. energy: 0.266 local terms energy: -115.733543 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.506374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668135 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.338 local terms energy: -160.144935 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -544.041603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505868 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.101 local terms energy: -152.288936 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 17.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -582.864141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069286 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.529 local terms energy: -152.480084 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -540.675190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137756 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.867 local terms energy: -147.226999 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -546.465372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.465372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.120768 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.124 local terms energy: -144.884023 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.160 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -537.680843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.932021 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -149.229 Base-Backbone interact. energy: -1.429 local terms energy: -143.969477 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -37.162 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -552.236120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.236120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807557 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.072 local terms energy: -148.596491 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -490.474143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.797297 (E_RNA) where: Base-Base interactions energy: -365.032 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.178 local terms energy: -138.587433 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -419.345576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.345576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.948539 (E_RNA) where: Base-Base interactions energy: -310.710 where: short stacking energy: -117.031 Base-Backbone interact. energy: 1.277 local terms energy: -115.515818 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -481.352726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.750428 (E_RNA) where: Base-Base interactions energy: -362.163 where: short stacking energy: -131.361 Base-Backbone interact. energy: 1.544 local terms energy: -123.130853 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -590.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711655 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.327 local terms energy: -160.569329 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -46.353 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: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -580.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566131 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.244 local terms energy: -156.586655 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -45.196 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -536.460233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339470 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.152 local terms energy: -151.363173 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -546.520201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069653 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.536 local terms energy: -147.404715 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.943234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323067 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -151.770 Base-Backbone interact. energy: 2.961 local terms energy: -141.205808 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.740 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -549.189372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427009 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.216 local terms energy: -143.841946 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -508.719910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768439 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.378 local terms energy: -129.450785 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.224372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.224372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.087977 (E_RNA) where: Base-Base interactions energy: -357.201 where: short stacking energy: -128.680 Base-Backbone interact. energy: 0.054 local terms energy: -142.940747 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -419.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.530024 (E_RNA) where: Base-Base interactions energy: -304.985 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.937 local terms energy: -116.607822 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -489.082832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962366 (E_RNA) where: Base-Base interactions energy: -354.161 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.435 local terms energy: -137.366007 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -594.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.873326 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.284 local terms energy: -164.156373 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -47.886 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -583.819828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924014 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.329 local terms energy: -162.809913 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -554.452303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648568 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -151.333 Base-Backbone interact. energy: 1.681 local terms energy: -148.340677 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -542.861936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.861936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832691 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.419 local terms energy: -148.343391 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 18.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251336 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.332 local terms energy: -139.724403 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.521 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.045057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.045057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.687501 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.615 local terms energy: -136.573709 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -497.199449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.199449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.278494 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.023 local terms energy: -141.530438 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -509.323015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368268 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -141.873 Base-Backbone interact. energy: -1.002 local terms energy: -130.054788 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -487.370878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216960 (E_RNA) where: Base-Base interactions energy: -363.037 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.081 local terms energy: -125.098369 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.563 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: 54 Temperature: 1.350000 Total energy: -417.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.644982 (E_RNA) where: Base-Base interactions energy: -320.465 where: short stacking energy: -121.578 Base-Backbone interact. energy: 0.990 local terms energy: -103.169614 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.981 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.141566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262833 (E_RNA) where: Base-Base interactions energy: -433.773 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.467 local terms energy: -157.022519 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -44.920 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: 55 Temperature: 0.950000 Total energy: -585.840943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295047 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -164.366 Base-Backbone interact. energy: 0.030 local terms energy: -158.981742 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -45.585 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -541.540632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.838805 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -152.268 Base-Backbone interact. energy: 1.596 local terms energy: -145.330120 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -561.766393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990526 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.637 local terms energy: -143.742966 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.105 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.726299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.726299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506217 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.182 local terms energy: -143.567826 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 13.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -539.391683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987537 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -144.687 Base-Backbone interact. energy: 0.584 local terms energy: -138.453077 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -508.767857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.767857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.895639 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.104 local terms energy: -145.242443 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -495.915455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.152186 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.004 local terms energy: -139.871647 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 2.237 (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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -492.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735878 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -133.019 Base-Backbone interact. energy: 3.001 local terms energy: -121.404771 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -404.721978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.721978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.925916 (E_RNA) where: Base-Base interactions energy: -304.349 where: short stacking energy: -104.148 Base-Backbone interact. energy: 2.429 local terms energy: -107.005186 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -590.653764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688437 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -164.203 Base-Backbone interact. energy: -1.397 local terms energy: -156.444488 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -581.839105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.999441 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.572 local terms energy: -156.388947 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -569.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636890 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.169 local terms energy: -145.260272 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -539.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093932 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.303 local terms energy: -141.040845 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -525.030453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.030453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.087722 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.009 local terms energy: -151.469336 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -534.513946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779799 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -145.297 Base-Backbone interact. energy: -1.042 local terms energy: -136.409053 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -504.162499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.162499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.911019 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.036 local terms energy: -134.932491 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -519.003660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952229 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.620 local terms energy: -137.460348 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -500.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623647 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -139.507 Base-Backbone interact. energy: 2.828 local terms energy: -125.734858 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -375.417944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506494 (E_RNA) where: Base-Base interactions energy: -274.059 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.626 local terms energy: -111.822269 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 11.089 (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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.165452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570617 (E_RNA) where: Base-Base interactions energy: -426.299 where: short stacking energy: -162.159 Base-Backbone interact. energy: -1.483 local terms energy: -166.788737 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -573.560035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797724 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.372 local terms energy: -149.009541 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.473196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632402 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.157 local terms energy: -160.559023 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -46.458 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -545.563482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.842797 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.282 local terms energy: -141.993825 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -527.950218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702485 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.102 local terms energy: -135.745367 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -536.006752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.006752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988299 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.422 local terms energy: -138.817721 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.982 (S_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: -500.878674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.878674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549638 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.072 local terms energy: -136.234757 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -523.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676509 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -147.018 Base-Backbone interact. energy: 1.255 local terms energy: -137.560396 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -497.031138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.919519 (E_RNA) where: Base-Base interactions energy: -376.855 where: short stacking energy: -140.188 Base-Backbone interact. energy: 0.690 local terms energy: -121.754819 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.548 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: 57 Temperature: 1.350000 Total energy: -358.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121147 (E_RNA) where: Base-Base interactions energy: -275.034 where: short stacking energy: -99.764 Base-Backbone interact. energy: 6.152 local terms energy: -96.239590 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -588.015542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244877 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -165.597 Base-Backbone interact. energy: -1.171 local terms energy: -151.735893 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -582.944360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066524 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.585 local terms energy: -155.235025 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.463402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648304 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.090 local terms energy: -158.558355 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -553.716230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877691 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -153.477 Base-Backbone interact. energy: 0.705 local terms energy: -147.756802 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -528.772481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.772481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742433 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -148.322 Base-Backbone interact. energy: 4.589 local terms energy: -139.522357 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.255788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377446 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.094 local terms energy: -146.062567 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 15.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -522.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206194 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -139.193 Base-Backbone interact. energy: 3.185 local terms energy: -135.704921 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -38.747 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -494.065913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.425346 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.005 local terms energy: -132.403131 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 14.359 (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: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -504.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885680 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -140.254 Base-Backbone interact. energy: -0.400 local terms energy: -130.727809 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.186 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: 58 Temperature: 1.350000 Total energy: -376.017942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.017942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.603210 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -87.563 Base-Backbone interact. energy: 6.106 local terms energy: -105.566089 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 6.585 (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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -594.050371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274474 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -164.427 Base-Backbone interact. energy: -1.155 local terms energy: -154.319145 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -578.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394265 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.235 local terms energy: -157.025611 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -574.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996499 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.091 local terms energy: -151.404243 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -539.886066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.886066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.374689 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -150.765 Base-Backbone interact. energy: -1.151 local terms energy: -143.639551 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -537.517992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.517992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320522 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.691 local terms energy: -140.243283 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -531.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039904 (E_RNA) where: Base-Base interactions energy: -399.466 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.405 local terms energy: -150.237090 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 18.401 (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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -522.323237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.323237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893785 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -135.717 Base-Backbone interact. energy: 0.342 local terms energy: -145.914020 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -39.116 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -496.809678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.809678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464256 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.246 local terms energy: -118.802694 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 3.655 (S_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: 59 Temperature: 1.300000 Total energy: -476.695504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.695504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339023 (E_RNA) where: Base-Base interactions energy: -360.763 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.345 local terms energy: -129.231146 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -371.668126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.647319 (E_RNA) where: Base-Base interactions energy: -279.751 where: short stacking energy: -91.664 Base-Backbone interact. energy: 0.972 local terms energy: -98.868836 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 5.979 (S_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: 60 Temperature: 0.900000 Total energy: -586.948459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.948459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478465 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.701 local terms energy: -160.799955 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.701855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.985833 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.281 local terms energy: -151.738859 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -46.125 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -543.855886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.855886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568946 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -150.797 Base-Backbone interact. energy: -1.116 local terms energy: -156.394456 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.713 (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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -556.527806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.894070 (E_RNA) where: Base-Base interactions energy: -407.391 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.285 local terms energy: -149.218884 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.593363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031793 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.007 local terms energy: -150.919986 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -528.142029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005480 (E_RNA) where: Base-Base interactions energy: -396.727 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.272 local terms energy: -132.005596 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -524.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.573857 (E_RNA) where: Base-Base interactions energy: -387.520 where: short stacking energy: -142.347 Base-Backbone interact. energy: 2.022 local terms energy: -139.076229 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -42.681 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -513.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657741 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -144.459 Base-Backbone interact. energy: 0.407 local terms energy: -141.407900 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -486.818073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.818073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.815919 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.374 local terms energy: -140.012494 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 12.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -324.567808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.567808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741744 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.588 local terms energy: -107.188257 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 16.174 (S_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: 61 Temperature: 0.900000 Total energy: -586.022904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177235 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -161.394 Base-Backbone interact. energy: 0.123 local terms energy: -159.665052 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.154 (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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -575.958976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.958976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346727 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.087 local terms energy: -151.894532 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -46.202 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -557.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800595 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.301 local terms energy: -146.801974 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -38.623 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -547.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.937437 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.499 local terms energy: -159.218302 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -562.002390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512866 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.284 local terms energy: -143.729710 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -45.722 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -537.546745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809506 (E_RNA) where: Base-Base interactions energy: -401.214 where: short stacking energy: -151.227 Base-Backbone interact. energy: 1.042 local terms energy: -137.637894 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.085 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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -535.710807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281696 (E_RNA) where: Base-Base interactions energy: -395.685 where: short stacking energy: -151.151 Base-Backbone interact. energy: 0.784 local terms energy: -141.380952 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -39.134 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -503.778004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.364723 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.263 local terms energy: -134.763737 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 15.587 (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: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -495.185623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.662904 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -143.348 Base-Backbone interact. energy: 2.366 local terms energy: -137.081198 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -331.995176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.526460 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.267 local terms energy: -109.034121 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -583.943392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209913 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.359 local terms energy: -157.449277 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -571.195328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.195328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546630 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.041 local terms energy: -144.394680 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -548.144294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181138 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.003 local terms energy: -162.648296 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 18.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -536.405162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059784 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.399 local terms energy: -138.258993 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -39.393 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -565.166158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610532 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.461 local terms energy: -142.484339 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -44.107 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -536.707100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.707100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358921 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.840 local terms energy: -136.877734 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -501.073171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705429 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.084 local terms energy: -147.089499 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.774993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702835 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.744 local terms energy: -118.048321 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -37.848 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -512.051802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.051802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452408 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.849 local terms energy: -127.481525 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.062 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -400.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.750298 (E_RNA) where: Base-Base interactions energy: -299.735 where: short stacking energy: -104.337 Base-Backbone interact. energy: 2.703 local terms energy: -110.717805 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.929292 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -164.451 Base-Backbone interact. energy: -1.049 local terms energy: -165.073426 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -582.873130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137118 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.334 local terms energy: -145.537489 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.284 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: 63 Temperature: 1.000000 Total energy: -549.330926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.330926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977989 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.000 local terms energy: -162.768423 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 17.647 (S_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: -554.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463445 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.369 local terms energy: -143.491722 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -45.661 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -532.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187766 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -144.532 Base-Backbone interact. energy: 5.627 local terms energy: -149.011522 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -503.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.523211 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -138.277 Base-Backbone interact. energy: -0.446 local terms energy: -151.577358 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 15.895 (S_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: 63 Temperature: 1.200000 Total energy: -520.576305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564675 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.386 local terms energy: -136.765369 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.821 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -522.812544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289250 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.667 local terms energy: -127.403689 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -502.339166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493872 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.455 local terms energy: -135.638781 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -389.487882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.487882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.964880 (E_RNA) where: Base-Base interactions energy: -301.473 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.094 local terms energy: -91.397474 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -602.597077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.597077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647661 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.469 local terms energy: -165.042634 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -44.780 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -580.456380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611130 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.004 local terms energy: -143.122315 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -560.518306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.087817 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.366 local terms energy: -146.062033 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -45.701 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: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -531.443164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604540 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.243 local terms energy: -149.255524 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 17.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -519.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.722338 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.056 local terms energy: -132.746125 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -531.755284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105677 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -145.926 Base-Backbone interact. energy: 0.125 local terms energy: -130.832809 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -517.821986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.821986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.388190 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -136.557 Base-Backbone interact. energy: 1.542 local terms energy: -132.699648 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -521.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.866341 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -142.814 Base-Backbone interact. energy: 1.926 local terms energy: -130.264012 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -37.594 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -505.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487614 (E_RNA) where: Base-Base interactions energy: -362.464 where: short stacking energy: -137.009 Base-Backbone interact. energy: 0.535 local terms energy: -144.558821 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -392.755672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167528 (E_RNA) where: Base-Base interactions energy: -292.701 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.237 local terms energy: -107.229467 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.904222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.904222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957744 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.748 local terms energy: -163.530380 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -592.659329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943986 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.045 local terms energy: -155.512733 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -570.460298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896545 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.681 local terms energy: -148.486001 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -529.590881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.590881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966239 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.042 local terms energy: -154.842250 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 15.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -533.836846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088586 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.101 local terms energy: -155.070233 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 16.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -520.942806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129236 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -150.059 Base-Backbone interact. energy: -2.281 local terms energy: -140.354943 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 2.186 (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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -524.145019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.145019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.991761 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -151.277 Base-Backbone interact. energy: 0.447 local terms energy: -138.070914 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -512.519459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944242 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.759 local terms energy: -123.579893 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.492 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -505.633225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.381782 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -146.615 Base-Backbone interact. energy: 2.408 local terms energy: -123.804861 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -408.145677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.145677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.383320 (E_RNA) where: Base-Base interactions energy: -297.012 where: short stacking energy: -110.484 Base-Backbone interact. energy: 2.186 local terms energy: -119.558039 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -597.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678017 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.042 local terms energy: -155.556104 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -586.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.007574 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -161.386 Base-Backbone interact. energy: -1.018 local terms energy: -154.434928 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -576.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188997 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.398 local terms energy: -144.992134 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -530.155178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684659 (E_RNA) where: Base-Base interactions energy: -395.654 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.003 local terms energy: -152.027946 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -534.932254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.068834 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -145.891 Base-Backbone interact. energy: 0.106 local terms energy: -137.376352 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.752 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.351246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820778 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.192 local terms energy: -152.958146 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 13.470 (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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -515.361750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271515 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.728 local terms energy: -132.577875 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.454 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: 66 Temperature: 1.250000 Total energy: -522.055487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778680 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.161 local terms energy: -140.388186 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -501.787120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.787120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674729 (E_RNA) where: Base-Base interactions energy: -365.342 where: short stacking energy: -137.483 Base-Backbone interact. energy: -0.933 local terms energy: -138.398990 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -398.069133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.069133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516956 (E_RNA) where: Base-Base interactions energy: -301.698 where: short stacking energy: -103.108 Base-Backbone interact. energy: 0.685 local terms energy: -102.503773 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 5.448 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -599.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348253 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.003 local terms energy: -161.580728 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.887 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: 67 Temperature: 0.950000 Total energy: -587.009415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155614 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.377 local terms energy: -160.049551 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.060 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -574.283822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.283822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491772 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.578 local terms energy: -150.564125 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -539.113013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446371 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.007 local terms energy: -150.720276 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 22.333 (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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -518.108983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475559 (E_RNA) where: Base-Base interactions energy: -382.828 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.836 local terms energy: -134.811938 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -535.693813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.912236 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.888 local terms energy: -133.246466 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.980493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.171663 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.003 local terms energy: -144.118981 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -522.933660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.854717 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -147.715 Base-Backbone interact. energy: 2.532 local terms energy: -146.433493 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -43.438 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -514.256854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.947208 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -148.619 Base-Backbone interact. energy: 0.911 local terms energy: -121.617292 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -40.536 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -381.037584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.037584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832700 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.320 local terms energy: -107.822424 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -587.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330540 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.650 local terms energy: -152.832195 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -43.609 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.597949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100505 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.003 local terms energy: -160.055532 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -579.042376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.042376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312750 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.271 local terms energy: -148.984664 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -536.211051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.211051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495254 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.014 local terms energy: -150.112448 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 16.284 (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: 68 Temperature: 1.100000 Total energy: -534.890739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176721 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.084 local terms energy: -133.611890 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -525.619344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.013172 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -144.864 Base-Backbone interact. energy: 0.719 local terms energy: -132.793774 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 2.394 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -542.132652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.132652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565868 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.020 local terms energy: -147.392509 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 9.433 (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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -521.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365172 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -148.679 Base-Backbone interact. energy: 0.268 local terms energy: -135.683074 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -515.352157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.352157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.317343 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.034 local terms energy: -146.173124 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -392.436509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.436509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.462803 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -104.972 Base-Backbone interact. energy: 0.963 local terms energy: -116.594660 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 10.026 (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: 69 Temperature: 0.900000 Total energy: -598.887139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896921 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -169.457 Base-Backbone interact. energy: -1.010 local terms energy: -159.506718 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.217 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -588.143469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260839 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.164 local terms energy: -167.534633 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -579.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445237 (E_RNA) where: Base-Base interactions energy: -420.003 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.465 local terms energy: -159.976641 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -545.399049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696982 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -152.285 Base-Backbone interact. energy: 0.763 local terms energy: -146.782179 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -526.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998470 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.016 local terms energy: -145.603689 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 18.466 (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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -534.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560306 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.103 local terms energy: -143.884855 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 11.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -517.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936157 (E_RNA) where: Base-Base interactions energy: -378.813 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.524 local terms energy: -138.599854 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -508.746295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.480856 (E_RNA) where: Base-Base interactions energy: -375.037 where: short stacking energy: -140.431 Base-Backbone interact. energy: 0.624 local terms energy: -136.067496 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -501.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187519 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -139.628 Base-Backbone interact. energy: 0.492 local terms energy: -120.008942 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -38.207 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -396.740343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.740343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.208319 (E_RNA) where: Base-Base interactions energy: -289.667 where: short stacking energy: -103.738 Base-Backbone interact. energy: 2.184 local terms energy: -116.725093 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.091185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.475849 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.002 local terms energy: -170.283244 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -584.696429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023825 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.433 local terms energy: -155.800891 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -44.852 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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -575.029676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520106 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.369 local terms energy: -147.249979 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -547.511923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195468 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -146.661 Base-Backbone interact. energy: -0.846 local terms energy: -142.157638 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -39.894 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -532.773296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409708 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.010 local terms energy: -150.421238 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -522.413278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334020 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.143 local terms energy: -139.263202 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 19.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -523.262473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.500040 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.818 local terms energy: -147.957245 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -521.322950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.808821 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -140.027 Base-Backbone interact. energy: 0.128 local terms energy: -142.556550 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.964 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -515.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580971 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -143.070 Base-Backbone interact. energy: 1.541 local terms energy: -125.753905 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.175 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: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -379.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366019 (E_RNA) where: Base-Base interactions energy: -283.560 where: short stacking energy: -105.340 Base-Backbone interact. energy: -0.220 local terms energy: -103.586302 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -608.833095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307079 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.527 local terms energy: -165.056283 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.307 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -584.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.751839 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.266 local terms energy: -155.800385 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.569 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -574.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043909 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.628 local terms energy: -144.889524 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -45.253 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -545.479821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084700 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.868 local terms energy: -141.554193 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -529.644542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.644542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630278 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.017 local terms energy: -153.068696 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.455087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952374 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.199 local terms energy: -138.125413 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 22.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -502.706926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488328 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -135.099 Base-Backbone interact. energy: -0.674 local terms energy: -146.565512 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -495.531568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.338118 (E_RNA) where: Base-Base interactions energy: -367.682 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.862 local terms energy: -131.517844 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -36.712 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -515.028290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.503556 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -135.898 Base-Backbone interact. energy: -0.742 local terms energy: -129.499630 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.935 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -381.728396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.922779 (E_RNA) where: Base-Base interactions energy: -275.213 where: short stacking energy: -98.094 Base-Backbone interact. energy: -1.697 local terms energy: -120.011984 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.348104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396425 (E_RNA) where: Base-Base interactions energy: -447.167 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.016 local terms energy: -161.213861 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.983 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -583.717490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.968256 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -158.576 Base-Backbone interact. energy: -1.088 local terms energy: -169.636948 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.634 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: 72 Temperature: 1.000000 Total energy: -580.588877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806357 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.514 local terms energy: -149.607392 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -537.286938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840697 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -145.465 Base-Backbone interact. energy: 1.952 local terms energy: -144.420822 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.443861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838257 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.122 local terms energy: -145.813141 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -509.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.094016 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.162 local terms energy: -147.699051 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 19.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -522.357077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.357077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334978 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.330 local terms energy: -143.198416 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -503.502566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136809 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -129.462 Base-Backbone interact. energy: 0.621 local terms energy: -141.836842 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -41.290 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -498.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373982 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -142.512 Base-Backbone interact. energy: 0.968 local terms energy: -124.318173 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -37.923 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -378.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390749 (E_RNA) where: Base-Base interactions energy: -292.481 where: short stacking energy: -109.564 Base-Backbone interact. energy: 5.797 local terms energy: -96.705871 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.393730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615514 (E_RNA) where: Base-Base interactions energy: -442.100 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.012 local terms energy: -164.237415 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -579.633800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809346 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.885 local terms energy: -161.541802 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.142150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390934 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.991 local terms energy: -152.510094 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -535.649360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.372040 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.003 local terms energy: -153.828840 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -537.292809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.292809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624432 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.326 local terms energy: -132.739063 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.949920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312513 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -153.896 Base-Backbone interact. energy: 2.425 local terms energy: -136.845261 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -509.159342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.159342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141708 (E_RNA) where: Base-Base interactions energy: -394.623 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.003 local terms energy: -133.515373 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 18.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -503.777914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845277 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -145.223 Base-Backbone interact. energy: 0.069 local terms energy: -133.525087 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.220 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -492.747888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.747888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.745030 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -136.680 Base-Backbone interact. energy: 1.118 local terms energy: -131.105245 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.279 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -393.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.131914 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -97.137 Base-Backbone interact. energy: -0.540 local terms energy: -116.015391 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -584.043393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211962 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.167 local terms energy: -156.457341 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.169 (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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.158160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590473 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.706768 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -552.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.780001 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.006 local terms energy: -152.040008 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 10.417 (S_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: 74 Temperature: 1.050000 Total energy: -572.852336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310519 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.246 local terms energy: -154.710706 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -44.717 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -549.708682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.706005 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -148.195 Base-Backbone interact. energy: 1.612 local terms energy: -140.952212 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -42.442 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -529.763063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922986 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.043 local terms energy: -138.686978 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -36.909 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -520.574779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208380 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.012 local terms energy: -154.929042 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 20.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -510.657946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245489 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -136.945 Base-Backbone interact. energy: 2.126 local terms energy: -135.873794 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -39.371 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -482.794516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.794516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893284 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -131.558 Base-Backbone interact. energy: 0.750 local terms energy: -124.400909 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 2.099 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -412.773362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.773362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485929 (E_RNA) where: Base-Base interactions energy: -317.082 where: short stacking energy: -113.704 Base-Backbone interact. energy: 0.335 local terms energy: -103.249693 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -591.917290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038114 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.048404 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.920 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -601.726333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973948 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -176.444 Base-Backbone interact. energy: -0.015 local terms energy: -158.318065 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.379 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: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -552.400286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.400286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617304 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -160.324 Base-Backbone interact. energy: 0.119 local terms energy: -151.936195 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 9.217 (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: 75 Temperature: 1.050000 Total energy: -563.395075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.395075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942717 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.269 local terms energy: -142.757306 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -549.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952244 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -153.409 Base-Backbone interact. energy: -1.109 local terms energy: -145.414415 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -42.196 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -534.726992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227618 (E_RNA) where: Base-Base interactions energy: -391.312 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.166 local terms energy: -144.749650 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -504.279095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.279095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.256008 (E_RNA) where: Base-Base interactions energy: -378.548 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.048 local terms energy: -141.660435 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 15.977 (S_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: 75 Temperature: 1.250000 Total energy: -529.347333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.347333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986631 (E_RNA) where: Base-Base interactions energy: -396.998 where: short stacking energy: -148.030 Base-Backbone interact. energy: 1.142 local terms energy: -134.130141 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -500.579400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.967379 (E_RNA) where: Base-Base interactions energy: -384.635 where: short stacking energy: -142.943 Base-Backbone interact. energy: 6.053 local terms energy: -122.385772 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -404.987156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.987156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.944307 (E_RNA) where: Base-Base interactions energy: -302.348 where: short stacking energy: -113.291 Base-Backbone interact. energy: 1.639 local terms energy: -111.826906 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -599.970395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.970395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682005 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.215 local terms energy: -165.633133 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -588.053361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.053361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285095 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.007 local terms energy: -160.247886 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -585.191159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463037 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.725 local terms energy: -157.739856 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -533.413517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.339861 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.163 local terms energy: -162.490094 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 10.926 (S_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: 76 Temperature: 1.100000 Total energy: -543.624909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959206 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -146.197 Base-Backbone interact. energy: 3.138 local terms energy: -148.014846 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -520.510645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706524 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -146.563 Base-Backbone interact. energy: 5.574 local terms energy: -134.894206 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -508.492219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762504 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.001 local terms energy: -145.612079 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -514.040473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.966720 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -142.752 Base-Backbone interact. energy: 0.076 local terms energy: -136.836611 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -498.758411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.758411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.378331 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -139.992 Base-Backbone interact. energy: -1.475 local terms energy: -127.945025 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -416.418726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.418726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.173453 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -108.601 Base-Backbone interact. energy: -1.233 local terms energy: -110.999882 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.234591 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.007 local terms energy: -170.146517 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.375 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -589.645240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900670 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.009 local terms energy: -158.998313 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -578.645168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772149 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.058 local terms energy: -148.500065 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -550.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869361 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -149.552 Base-Backbone interact. energy: 1.304 local terms energy: -144.744381 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -531.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.536831 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -153.041 Base-Backbone interact. energy: 0.765 local terms energy: -143.620135 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -508.255210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.255210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635801 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.150 local terms energy: -138.087609 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.157550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.157550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.497355 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.355 local terms energy: -120.470446 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -520.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296353 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.734 local terms energy: -130.096581 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -511.885153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.885153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.725386 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -143.982 Base-Backbone interact. energy: 1.743 local terms energy: -131.568939 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -410.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.251489 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.637 local terms energy: -117.053446 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -601.783807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061449 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.090 local terms energy: -159.934381 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -593.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777658 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.048 local terms energy: -159.884044 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -579.892885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358113 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.355 local terms energy: -153.323037 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -44.226 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -546.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623232 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -154.200 Base-Backbone interact. energy: 3.943 local terms energy: -150.200888 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.356 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -528.958330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.958330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986044 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.090 local terms energy: -140.574780 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -520.714004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729587 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.041 local terms energy: -139.191566 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 16.016 (S_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: 78 Temperature: 1.200000 Total energy: -515.651238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507840 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -148.259 Base-Backbone interact. energy: 2.064 local terms energy: -130.754368 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -497.167294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.167294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.567281 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -133.711 Base-Backbone interact. energy: -0.821 local terms energy: -133.473479 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -486.650727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.650727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.099590 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.142 local terms energy: -137.190811 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -392.837629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873185 (E_RNA) where: Base-Base interactions energy: -302.398 where: short stacking energy: -110.206 Base-Backbone interact. energy: -1.295 local terms energy: -99.978670 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -614.903494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.903494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.334520 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.011 local terms energy: -176.601564 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.431 (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: 79 Temperature: 0.950000 Total energy: -589.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087052 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.339 local terms energy: -159.031289 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -588.701254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024373 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.061 local terms energy: -156.624944 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -535.944924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919510 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.000 local terms energy: -150.636931 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 10.975 (S_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: 79 Temperature: 1.100000 Total energy: -535.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.064613 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -150.725 Base-Backbone interact. energy: 1.385 local terms energy: -145.634825 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -529.655030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.812855 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.377 local terms energy: -138.490805 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -522.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660959 (E_RNA) where: Base-Base interactions energy: -397.255 where: short stacking energy: -156.186 Base-Backbone interact. energy: 0.768 local terms energy: -144.174459 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -497.522787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435208 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.092 local terms energy: -126.684464 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -494.196809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.196809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030818 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -130.081 Base-Backbone interact. energy: 4.930 local terms energy: -125.691440 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -383.705228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.940435 (E_RNA) where: Base-Base interactions energy: -280.586 where: short stacking energy: -98.062 Base-Backbone interact. energy: 1.167 local terms energy: -120.337681 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -586.193373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.193373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479792 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -164.076 Base-Backbone interact. energy: -1.023 local terms energy: -156.209682 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.455 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -610.680592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.290854 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -174.367 Base-Backbone interact. energy: 0.244 local terms energy: -162.881844 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -590.615722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755313 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.063 local terms energy: -162.619152 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.146791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457572 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.083 local terms energy: -149.775820 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -539.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967643 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.199 local terms energy: -141.121984 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -39.878 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -539.092133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.092133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680898 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -147.775 Base-Backbone interact. energy: 0.100 local terms energy: -138.200452 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -37.701 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.365960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.557986 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.656 local terms energy: -149.577469 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 21.192 (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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -508.733821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.733821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291158 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.027 local terms energy: -145.056114 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.557 (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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -498.614747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995842 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.768 local terms energy: -125.946760 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -386.252415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.592747 (E_RNA) where: Base-Base interactions energy: -277.134 where: short stacking energy: -104.619 Base-Backbone interact. energy: 0.056 local terms energy: -123.514050 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 14.340 (S_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: 81 Temperature: 0.900000 Total energy: -583.242746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272682 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.299 local terms energy: -153.432564 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.174459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335330 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.123 local terms energy: -161.251138 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -587.657871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973604 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.053 local terms energy: -156.065746 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.040 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -542.851448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840880 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.006 local terms energy: -163.229471 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 10.989 (S_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: 81 Temperature: 1.100000 Total energy: -544.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237920 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -152.627 Base-Backbone interact. energy: 0.335 local terms energy: -142.000817 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -536.773063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485648 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.029 local terms energy: -146.944503 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 16.713 (S_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: 81 Temperature: 1.200000 Total energy: -516.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013646 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -145.099 Base-Backbone interact. energy: 1.128 local terms energy: -143.766096 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -502.654260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.654260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461078 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.788 local terms energy: -138.470927 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -39.085 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -511.734247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524891 (E_RNA) where: Base-Base interactions energy: -376.804 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.558 local terms energy: -135.162788 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -367.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.874965 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -106.423 Base-Backbone interact. energy: 4.897 local terms energy: -103.607983 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 17.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -608.022073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410071 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.002 local terms energy: -166.408833 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -592.395852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769367 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.027 local terms energy: -161.932517 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -551.971322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.971322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923811 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.062 local terms energy: -158.233626 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -586.170430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566544 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.007 local terms energy: -162.469420 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -537.710737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067340 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.054 local terms energy: -144.039066 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -528.123360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950593 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.044 local terms energy: -156.107400 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -523.014808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.014808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.783884 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -143.615 Base-Backbone interact. energy: -1.367 local terms energy: -147.594789 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -513.201370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.201370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723569 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -144.379 Base-Backbone interact. energy: 1.642 local terms energy: -123.769801 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.807 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -502.548112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.548112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974145 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -128.993 Base-Backbone interact. energy: -0.010 local terms energy: -131.777868 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -374.178834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.178834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.615785 (E_RNA) where: Base-Base interactions energy: -269.049 where: short stacking energy: -95.123 Base-Backbone interact. energy: 2.105 local terms energy: -115.672526 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -610.289573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.377990 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.005 local terms energy: -166.315436 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.967 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -552.358067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.358067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777199 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.002 local terms energy: -150.240917 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -574.233930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.233930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581720 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.080 local terms energy: -152.495608 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.496 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: 83 Temperature: 1.050000 Total energy: -580.242602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631036 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.009 local terms energy: -151.168944 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -543.181727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.181727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373496 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -144.298 Base-Backbone interact. energy: 0.093 local terms energy: -150.736732 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.605907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.605907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178237 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.595 local terms energy: -137.974788 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -40.277 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: 83 Temperature: 1.200000 Total energy: -509.513127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.513127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516385 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.612 local terms energy: -148.303004 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 17.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700144 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.241 local terms energy: -131.428098 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -506.808898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.808898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.642025 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -133.377 Base-Backbone interact. energy: 1.283 local terms energy: -133.371966 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -366.891111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.891111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139411 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -99.616 Base-Backbone interact. energy: 0.561 local terms energy: -114.950297 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -609.265594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.265594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.543973 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.001 local terms energy: -168.386479 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -549.702679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.527652 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.010 local terms energy: -150.055609 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 10.825 (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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -582.828107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.828107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209230 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -161.067 Base-Backbone interact. energy: 0.599 local terms energy: -152.403490 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -51.306 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -556.492794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183810 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.670 local terms energy: -147.770965 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -547.788122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249959 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -157.734 Base-Backbone interact. energy: 2.219 local terms energy: -135.073119 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -41.256 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -532.975979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387178 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -143.246 Base-Backbone interact. energy: 1.199 local terms energy: -141.060287 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -527.976666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438231 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -143.680 Base-Backbone interact. energy: 5.899 local terms energy: -134.303318 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.683225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247406 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.001 local terms energy: -138.720797 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -494.627715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.627715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032430 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.637 local terms energy: -126.934212 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -359.509559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.509559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289364 (E_RNA) where: Base-Base interactions energy: -261.458 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.823 local terms energy: -109.007881 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 11.780 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -615.805072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.135040 (E_RNA) where: Base-Base interactions energy: -446.447 where: short stacking energy: -175.693 Base-Backbone interact. energy: -0.001 local terms energy: -169.686131 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.576 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -597.884900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094503 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -165.352310 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -547.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001821 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.029 local terms energy: -146.679674 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.309883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772384 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.007 local terms energy: -146.717061 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -537.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633955 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -148.923 Base-Backbone interact. energy: 2.685 local terms energy: -139.544685 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.036 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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -539.023200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.374204 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.336 local terms energy: -137.341242 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.201 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -511.488460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050865 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -136.938 Base-Backbone interact. energy: -1.051 local terms energy: -134.111678 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436509 (E_RNA) where: Base-Base interactions energy: -386.100 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.001 local terms energy: -140.335528 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 18.856 (S_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: 85 Temperature: 1.300000 Total energy: -513.396428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.396428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148905 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -141.199 Base-Backbone interact. energy: 3.775 local terms energy: -124.869180 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -344.432149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.432149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.476689 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -103.905 Base-Backbone interact. energy: -1.519 local terms energy: -112.851314 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 14.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.983428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300499 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.010 local terms energy: -168.215018 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -603.440351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566457 (E_RNA) where: Base-Base interactions energy: -447.284 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.281824 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -567.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.846507 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.006 local terms energy: -141.026360 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -45.102 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: 86 Temperature: 1.050000 Total energy: -545.499610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870137 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.743 local terms energy: -152.546165 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 12.371 (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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -531.140277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.140277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728145 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -148.593 Base-Backbone interact. energy: -1.942 local terms energy: -139.468964 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -533.518070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386443 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -148.584 Base-Backbone interact. energy: 3.618 local terms energy: -142.633824 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -38.741 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -514.129385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.129385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531051 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.001 local terms energy: -149.729113 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 18.402 (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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -510.554898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290227 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -145.651 Base-Backbone interact. energy: -1.082 local terms energy: -133.939590 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -509.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366714 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -141.132 Base-Backbone interact. energy: 0.430 local terms energy: -130.369674 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -39.724 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -351.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.166036 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.881 local terms energy: -112.694246 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -620.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.514732 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.001 local terms energy: -173.838026 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.085 (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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -609.881186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.137319 (E_RNA) where: Base-Base interactions energy: -433.710 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -176.426122 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -50.413 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: 87 Temperature: 1.000000 Total energy: -569.344180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707912 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.122 local terms energy: -148.887701 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -531.477703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171264 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -146.396 Base-Backbone interact. energy: 1.008 local terms energy: -150.382676 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -527.396919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050123 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.010 local terms energy: -148.552234 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -44.238 Dist. restrs. and SS energy: 13.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -540.782451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.017324 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -150.862 Base-Backbone interact. energy: 0.159 local terms energy: -132.374815 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -524.967659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.600637 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.041 local terms energy: -147.980907 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 19.633 (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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -512.531780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.531780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306905 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -137.224 Base-Backbone interact. energy: -1.242 local terms energy: -133.484468 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -503.572284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581223 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -143.268 Base-Backbone interact. energy: 0.163 local terms energy: -127.465279 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -356.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985864 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -105.393 Base-Backbone interact. energy: 3.234 local terms energy: -97.644950 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.527135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788126 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.239 local terms energy: -163.021430 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -611.276412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.486895 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.005 local terms energy: -165.908092 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -567.338568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533876 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.054 local terms energy: -144.509088 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -540.036999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221469 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -143.634 Base-Backbone interact. energy: 1.489 local terms energy: -146.404620 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -545.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.504931 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -153.480 Base-Backbone interact. energy: 0.742 local terms energy: -137.391574 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -522.514918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.731152 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -155.278 Base-Backbone interact. energy: 0.344 local terms energy: -144.887233 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -511.101606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.760053 (E_RNA) where: Base-Base interactions energy: -404.324 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.038 local terms energy: -128.398901 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 21.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -507.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054211 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -140.690 Base-Backbone interact. energy: 0.792 local terms energy: -129.433951 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -503.065726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006855 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -145.771 Base-Backbone interact. energy: 2.182 local terms energy: -131.655767 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 4.941 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -374.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357942 (E_RNA) where: Base-Base interactions energy: -280.658 where: short stacking energy: -107.355 Base-Backbone interact. energy: 3.788 local terms energy: -105.488444 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.940104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984909 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.017 local terms energy: -162.434847 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942916 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -156.485988 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -579.877610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028279 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.441 local terms energy: -154.265472 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -45.020 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -554.876711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.876711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415032 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.624 local terms energy: -145.609745 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -547.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107609 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -149.876 Base-Backbone interact. energy: 3.436 local terms energy: -147.148616 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -42.031 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: 89 Temperature: 1.150000 Total energy: -518.230672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.230672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049015 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.001 local terms energy: -152.338192 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 19.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -518.913207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706348 (E_RNA) where: Base-Base interactions energy: -384.511 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.175 local terms energy: -150.222581 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -493.389966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831574 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.215 local terms energy: -135.302481 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -516.913350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256865 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -146.130 Base-Backbone interact. energy: 2.199 local terms energy: -140.745501 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -366.253005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.253005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682151 (E_RNA) where: Base-Base interactions energy: -279.070 where: short stacking energy: -104.810 Base-Backbone interact. energy: 6.817 local terms energy: -105.428975 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 11.429 (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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.744556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133695 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.006 local terms energy: -172.472767 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -604.846603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959489 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.000 local terms energy: -163.753281 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -559.364108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524790 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.007 local terms energy: -148.710922 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -582.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092291 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.324 local terms energy: -156.992345 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -43.215 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -530.880101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.880101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351533 (E_RNA) where: Base-Base interactions energy: -398.695 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.964 local terms energy: -133.620530 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.941 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -511.190486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.190486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.040289 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.003 local terms energy: -140.074647 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 20.850 (S_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: 90 Temperature: 1.200000 Total energy: -521.919984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.919984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051423 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.500 local terms energy: -142.446261 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -514.088821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.088821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.345887 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -139.943 Base-Backbone interact. energy: 2.302 local terms energy: -133.393821 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -517.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799841 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -139.945 Base-Backbone interact. energy: 0.451 local terms energy: -128.421065 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.479 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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -335.271379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.407968 (E_RNA) where: Base-Base interactions energy: -247.762 where: short stacking energy: -99.061 Base-Backbone interact. energy: -1.531 local terms energy: -98.114566 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 12.137 (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: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -602.023905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.023905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276254 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.290 local terms energy: -166.122801 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -608.034745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.034745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279351 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.000 local terms energy: -168.787915 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -551.312243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800696 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -152.303 Base-Backbone interact. energy: 2.313 local terms energy: -142.626668 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -578.441503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826759 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.790 local terms energy: -150.045134 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.712 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -531.788881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.914607 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.264 local terms energy: -142.280553 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -522.888982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913497 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.161 local terms energy: -144.018699 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 17.025 (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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -529.288054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.288054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398714 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.005 local terms energy: -152.983058 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -513.217305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370747 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -133.406 Base-Backbone interact. energy: -2.965 local terms energy: -143.204694 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.253711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883699 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -135.331 Base-Backbone interact. energy: 1.293 local terms energy: -137.143462 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -334.895931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.895931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977219 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -87.309 Base-Backbone interact. energy: -1.506 local terms energy: -101.566405 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 20.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.404767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.404767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611236 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.561337 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.206 (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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -597.858644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.314248 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.005 local terms energy: -164.913150 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -580.116697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.116697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.664608 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.153 local terms energy: -151.168015 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -546.229542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.229542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734470 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -154.202 Base-Backbone interact. energy: 1.738 local terms energy: -132.265298 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -38.221 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -532.134582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653395 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.605 local terms energy: -154.207680 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -518.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983438 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.002 local terms energy: -153.446483 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 18.064 (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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -524.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.121089 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -149.609 Base-Backbone interact. energy: -1.535 local terms energy: -128.104094 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.423 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: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -511.053144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.053144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.468770 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.416 local terms energy: -145.903155 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 14.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -496.844635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.053683 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.511 local terms energy: -120.526587 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -360.321053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.321053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763747 (E_RNA) where: Base-Base interactions energy: -274.771 where: short stacking energy: -96.830 Base-Backbone interact. energy: -1.270 local terms energy: -94.722629 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.502833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642365 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.003 local terms energy: -163.000000 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -51.416 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: 93 Temperature: 0.950000 Total energy: -608.987699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289413 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.001 local terms energy: -169.341922 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -578.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065585 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.233 local terms energy: -148.057257 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.147 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: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -544.259357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285034 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -148.715 Base-Backbone interact. energy: 1.303 local terms energy: -147.538513 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176628 (E_RNA) where: Base-Base interactions energy: -386.356 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.098 local terms energy: -139.722460 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -520.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646379 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -145.345 Base-Backbone interact. energy: -0.673 local terms energy: -140.501618 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.950 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -490.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.202652 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.023 local terms energy: -138.201947 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 18.571 (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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -512.682868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425957 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.497 local terms energy: -120.683330 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -512.751491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.196789 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.236 local terms energy: -135.377590 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 11.445 (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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -397.585536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.585536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.491274 (E_RNA) where: Base-Base interactions energy: -307.753 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.257 local terms energy: -97.481210 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 7.906 (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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -614.983686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.983686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235431 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.006 local terms energy: -168.151189 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.791 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -598.732272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924586 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.050182 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -557.694230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.694230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986344 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -148.927 Base-Backbone interact. energy: 0.301 local terms energy: -150.570219 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -579.909097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181895 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.787 local terms energy: -154.485900 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.072 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: 94 Temperature: 1.100000 Total energy: -538.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940859 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -147.503 Base-Backbone interact. energy: 0.194 local terms energy: -148.629124 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -39.786 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -524.301536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.301536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620010 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -143.559 Base-Backbone interact. energy: 2.890 local terms energy: -136.942306 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -517.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157164 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.636 local terms energy: -130.624045 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -34.413 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: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -482.628678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.628678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319759 (E_RNA) where: Base-Base interactions energy: -360.442 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.047 local terms energy: -138.830988 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 16.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -512.684516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.684516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818870 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.036 local terms energy: -146.249010 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -366.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.161094 (E_RNA) where: Base-Base interactions energy: -276.698 where: short stacking energy: -108.380 Base-Backbone interact. energy: 1.920 local terms energy: -105.382669 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 13.700 (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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805661 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.696636 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.968 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527092 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -161.006986 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.452646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143299 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -151.861 Base-Backbone interact. energy: 1.238 local terms energy: -150.718781 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -571.988293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196719 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.374 local terms energy: -152.683148 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -45.992 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -538.133668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488407 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.189 local terms energy: -135.438123 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -41.006 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -528.474979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.959509 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.821 local terms energy: -135.313149 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -41.111 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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -510.139727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.139727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.863856 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -140.332 Base-Backbone interact. energy: 0.519 local terms energy: -140.393391 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -521.568397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438148 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.083 local terms energy: -144.386774 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 10.870 (S_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: -488.809229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.809229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.936655 (E_RNA) where: Base-Base interactions energy: -368.581 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.064 local terms energy: -141.291843 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 21.127 (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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -383.195726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.195726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.144496 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -108.243 Base-Backbone interact. energy: -1.157 local terms energy: -112.333653 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 11.949 (S_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: 96 Temperature: 0.900000 Total energy: -601.985329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245597 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.045 local terms energy: -159.168374 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -597.222532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327927 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.000 local terms energy: -159.576140 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -46.945 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: 96 Temperature: 1.000000 Total energy: -575.667273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807944 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.350 local terms energy: -150.698314 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -560.228067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442938 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -149.573 Base-Backbone interact. energy: 1.221 local terms energy: -149.620422 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171169 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -154.941 Base-Backbone interact. energy: 0.769 local terms energy: -138.231897 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -40.524 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -524.220976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610911 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.875 local terms energy: -140.108275 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 2.390 (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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -518.878405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.878405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375117 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.340 local terms energy: -143.064443 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -500.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053425 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.087 local terms energy: -124.677587 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -487.019926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.019926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281200 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.033 local terms energy: -135.689898 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -375.405370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.405370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997044 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.393 local terms energy: -116.823616 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 15.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.015449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.015449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248305 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.240 local terms energy: -161.560175 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -588.564896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.738344 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.482 local terms energy: -161.086097 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854324 (E_RNA) where: Base-Base interactions energy: -431.629 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.001 local terms energy: -158.368751 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -550.471407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.471407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.945343 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -155.178 Base-Backbone interact. energy: 1.914 local terms energy: -141.690473 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -543.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597408 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -151.496 Base-Backbone interact. energy: -1.561 local terms energy: -141.244233 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -39.584 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -517.873770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031216 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.316 local terms energy: -130.431143 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -534.777933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680504 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -147.596 Base-Backbone interact. energy: 0.586 local terms energy: -145.089096 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -484.735799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.541995 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.001 local terms energy: -136.390208 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 19.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -473.149681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.149681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.353214 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -127.948 Base-Backbone interact. energy: 0.435 local terms energy: -124.418345 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -390.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.035253 (E_RNA) where: Base-Base interactions energy: -285.085 where: short stacking energy: -107.986 Base-Backbone interact. energy: -0.534 local terms energy: -115.416774 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 10.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -603.776441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022607 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.158 local terms energy: -163.539132 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.965 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: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -579.830516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399903 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.601 local terms energy: -161.325084 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -589.574498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749027 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.002 local terms energy: -157.108991 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.658 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.994628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.994628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199577 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -153.933 Base-Backbone interact. energy: 0.209 local terms energy: -144.331576 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -531.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.742334 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.596 local terms energy: -152.636149 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -528.275010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778252 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.018 local terms energy: -141.019916 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -521.387092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.387092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327560 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -151.955 Base-Backbone interact. energy: 0.901 local terms energy: -132.630217 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -42.237 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -502.985593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.977659 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.014 local terms energy: -133.548500 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 15.992 (S_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: 98 Temperature: 1.300000 Total energy: -482.130604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263684 (E_RNA) where: Base-Base interactions energy: -361.222 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.973 local terms energy: -121.068427 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -400.774140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.774140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842577 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -115.985 Base-Backbone interact. energy: 0.440 local terms energy: -109.981000 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.968078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.968078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151957 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.001 local terms energy: -156.489365 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -601.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351624 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -169.435 Base-Backbone interact. energy: -0.000 local terms energy: -162.598075 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -574.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833744 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.759 local terms energy: -143.908142 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -538.640599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185048 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.035 local terms energy: -144.266654 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -533.347704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999696 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.683 local terms energy: -139.119503 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -43.782 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: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -528.274724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305115 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -142.437 Base-Backbone interact. energy: 0.579 local terms energy: -139.991142 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.469 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -515.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631116 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -144.909 Base-Backbone interact. energy: 0.385 local terms energy: -130.037128 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -38.447 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -497.072560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165121 (E_RNA) where: Base-Base interactions energy: -360.389 where: short stacking energy: -136.884 Base-Backbone interact. energy: -0.022 local terms energy: -137.754841 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -486.973048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.973048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612352 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.085 local terms energy: -126.364693 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 17.639 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -399.622526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.622526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.230744 (E_RNA) where: Base-Base interactions energy: -302.265 where: short stacking energy: -113.998 Base-Backbone interact. energy: 0.389 local terms energy: -107.012452 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.284509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.284509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493270 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -166.718622 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.280 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: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -599.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015345 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.002 local terms energy: -160.928254 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.495 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -569.894569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.894569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460580 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.035 local terms energy: -156.797692 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -539.226644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.226644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.276567 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.024 local terms energy: -157.629607 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -541.412716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592520 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -147.474 Base-Backbone interact. energy: -2.798 local terms energy: -148.655192 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.538786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955811 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -151.217 Base-Backbone interact. energy: -1.178 local terms energy: -133.909730 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -507.320863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.320863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455712 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.175 local terms energy: -119.639307 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 2.135 (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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -533.686718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333204 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -151.813 Base-Backbone interact. energy: 1.310 local terms energy: -138.090354 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -490.902215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573059 (E_RNA) where: Base-Base interactions energy: -380.779 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.073 local terms energy: -125.720988 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -425.332298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.332298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703965 (E_RNA) where: Base-Base interactions energy: -312.864 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.650 local terms energy: -116.189759 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 4.372 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.246760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543801 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.575 local terms energy: -156.798923 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -581.190972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473015 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.596 local terms energy: -151.636809 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.356 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -591.138265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.138265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494318 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.001 local terms energy: -154.305770 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -546.546870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166815 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.684 local terms energy: -152.250633 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -527.604378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170886 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.002 local terms energy: -139.910240 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -536.211709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.211709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.687239 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.794 local terms energy: -150.678367 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.732418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.702837 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -147.029 Base-Backbone interact. energy: 1.711 local terms energy: -136.310661 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -508.506031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665849 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -144.677 Base-Backbone interact. energy: 0.727 local terms energy: -131.550675 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -486.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477730 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.297 local terms energy: -128.630196 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 16.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -408.036195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.036195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.919406 (E_RNA) where: Base-Base interactions energy: -299.005 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.591 local terms energy: -115.322700 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -30.778 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -620.625454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.625454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.779500 (E_RNA) where: Base-Base interactions energy: -451.110 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.002 local terms energy: -169.667617 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -578.957926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170380 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -154.851 Base-Backbone interact. energy: -1.381 local terms energy: -154.509999 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -593.456871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.665567 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -167.201 Base-Backbone interact. energy: 0.586 local terms energy: -162.528983 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -50.083 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: 102 Temperature: 1.050000 Total energy: -553.204686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065924 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -158.363 Base-Backbone interact. energy: -2.012 local terms energy: -142.778649 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -542.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.634033 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.860 local terms energy: -152.251637 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -525.388656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106235 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.061 local terms energy: -147.466524 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -523.434193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.173566 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.930 local terms energy: -140.769372 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -503.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.408457 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.130 local terms energy: -120.614677 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -419.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.745406 (E_RNA) where: Base-Base interactions energy: -305.850 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.329 local terms energy: -124.566570 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -465.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635548 (E_RNA) where: Base-Base interactions energy: -355.848 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.252 local terms energy: -124.535845 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 15.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.070674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.226779 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.005 local terms energy: -168.013250 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.450 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -602.703471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871702 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.000 local terms energy: -164.023298 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -569.711524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010225 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.778 local terms energy: -148.164528 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -553.850440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163629 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.516 local terms energy: -138.167616 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -39.875 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -540.202072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566238 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.739 local terms energy: -143.264345 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -39.924 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101647 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.877278 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -534.032254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672246 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -148.214 Base-Backbone interact. energy: 1.418 local terms energy: -139.170666 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -436.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.067234 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -112.955 Base-Backbone interact. energy: 1.326 local terms energy: -121.278744 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -488.098032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.098032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.045363 (E_RNA) where: Base-Base interactions energy: -356.253 where: short stacking energy: -128.285 Base-Backbone interact. energy: 0.833 local terms energy: -135.625733 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -494.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.505703 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.008 local terms energy: -137.645251 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 15.163 (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: 104 Temperature: 0.900000 Total energy: -605.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779687 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -174.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.508513 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.755 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -607.673523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077486 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.002 local terms energy: -171.729560 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -583.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194845 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.340 local terms energy: -156.952415 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -45.553 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: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -534.823051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.823051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.359251 (E_RNA) where: Base-Base interactions energy: -393.442 where: short stacking energy: -142.206 Base-Backbone interact. energy: 0.411 local terms energy: -142.328373 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -41.276 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -538.434826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817326 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.213 local terms energy: -145.502273 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 12.382 (S_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: 104 Temperature: 1.150000 Total energy: -540.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840422 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.300 local terms energy: -136.353975 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -531.963313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184271 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -146.879 Base-Backbone interact. energy: -1.091 local terms energy: -131.667730 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -429.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.890449 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -109.836 Base-Backbone interact. energy: 0.139 local terms energy: -113.896204 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -500.390084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.390084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847073 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.310 local terms energy: -149.394044 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 16.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -489.911516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295469 (E_RNA) where: Base-Base interactions energy: -360.646 where: short stacking energy: -133.250 Base-Backbone interact. energy: 1.133 local terms energy: -130.782893 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.520990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.699675 (E_RNA) where: Base-Base interactions energy: -447.930 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -160.254298 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -606.363927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413786 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.241 local terms energy: -161.775065 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.649 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: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -579.241262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510435 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.304 local terms energy: -152.504526 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -45.094 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -540.235189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647895 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.001 local terms energy: -157.691237 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -540.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.446717 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -149.416 Base-Backbone interact. energy: -1.218 local terms energy: -149.013786 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -42.064 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -540.415560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802029 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.931 local terms energy: -147.432040 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -528.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.154644 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -141.839 Base-Backbone interact. energy: 1.631 local terms energy: -142.409023 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -500.773154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463743 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.137 local terms energy: -143.388419 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 14.691 (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: 105 Temperature: 1.300000 Total energy: -428.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447115 (E_RNA) where: Base-Base interactions energy: -322.672 where: short stacking energy: -124.026 Base-Backbone interact. energy: 0.830 local terms energy: -114.604184 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 8.007 (S_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: 105 Temperature: 1.350000 Total energy: -486.837384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.837384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431539 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -135.310 Base-Backbone interact. energy: 2.805 local terms energy: -125.424672 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -599.622411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925946 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -170.435 Base-Backbone interact. energy: 0.690 local terms energy: -159.903013 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -596.950227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.036716 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.389340 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.494 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: 106 Temperature: 1.000000 Total energy: -586.212700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592531 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.618 local terms energy: -158.643009 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -543.961186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.961186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710446 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.008 local terms energy: -153.590534 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -537.495245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.259502 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -146.140 Base-Backbone interact. energy: -0.499 local terms energy: -142.761323 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -41.274 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -525.409700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907618 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -147.210 Base-Backbone interact. energy: 0.544 local terms energy: -132.586984 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -40.101 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.296138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804453 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -142.690 Base-Backbone interact. energy: -1.931 local terms energy: -122.165194 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.162595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.162595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.928698 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.046 local terms energy: -131.549129 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 17.766 (S_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: 106 Temperature: 1.300000 Total energy: -513.745182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.745182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.474813 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.682 local terms energy: -130.213022 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.695 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -425.488962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.488962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.180449 (E_RNA) where: Base-Base interactions energy: -323.737 where: short stacking energy: -113.109 Base-Backbone interact. energy: 3.738 local terms energy: -113.181498 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.038970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545674 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -174.463 Base-Backbone interact. energy: 1.892 local terms energy: -164.402499 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -599.536388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.536388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781474 (E_RNA) where: Base-Base interactions energy: -440.900 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.881181 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -580.931840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.931840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742658 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -163.423 Base-Backbone interact. energy: -1.126 local terms energy: -156.669231 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -546.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086477 (E_RNA) where: Base-Base interactions energy: -406.973 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.440 local terms energy: -139.673806 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -38.967 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -588.502374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043384 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.000 local terms energy: -155.686724 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -47.975 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: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -541.551679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.551679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019744 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.278 local terms energy: -149.023581 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -41.852 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -518.271324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.271324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620320 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -142.904 Base-Backbone interact. energy: 3.134 local terms energy: -132.842282 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.872 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -521.255694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.255694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927532 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.694 local terms energy: -140.002746 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.900 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -490.859854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.859854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314224 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -146.394 Base-Backbone interact. energy: 1.975 local terms energy: -139.536777 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 16.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -421.798304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.798304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.306323 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.562 local terms energy: -109.990720 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -608.111402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347131 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.002 local terms energy: -165.497630 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -605.380070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.665400 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.000 local terms energy: -160.951201 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -578.394570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862860 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -160.529 Base-Backbone interact. energy: 0.156 local terms energy: -149.751503 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -44.166 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -552.973638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.973638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.318177 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.445 local terms energy: -143.897927 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.354 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -571.318885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797030 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.002 local terms energy: -147.667381 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.254 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -528.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673852 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.231 local terms energy: -144.964756 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -515.116832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.505399 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.302 local terms energy: -125.399970 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -40.689 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -529.871281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.871281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.452184 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.982 local terms energy: -148.868077 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.636 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -418.385985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.385985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.382799 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -115.059 Base-Backbone interact. energy: 2.514 local terms energy: -117.177641 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -499.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466442 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.058 local terms energy: -128.827969 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -612.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.775706 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.002 local terms energy: -164.719425 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -606.354956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616287 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.011 local terms energy: -167.335117 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -52.541 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -582.372931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706724 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.191 local terms energy: -148.458945 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -582.500654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.500654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907447 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.003 local terms energy: -156.749377 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -545.957808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526263 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -149.756 Base-Backbone interact. energy: 0.761 local terms energy: -148.361568 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -543.087100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740390 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.652 local terms energy: -144.878326 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.568424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.568424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463947 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -142.510 Base-Backbone interact. energy: 1.193 local terms energy: -137.871639 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -528.924118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490624 (E_RNA) where: Base-Base interactions energy: -398.887 where: short stacking energy: -151.974 Base-Backbone interact. energy: 0.789 local terms energy: -131.392288 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.106 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -439.410247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.410247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.074697 (E_RNA) where: Base-Base interactions energy: -335.208 where: short stacking energy: -117.175 Base-Backbone interact. energy: 9.497 local terms energy: -119.363923 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -492.304816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.930902 (E_RNA) where: Base-Base interactions energy: -374.627 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.001 local terms energy: -131.303289 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 13.626 (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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.586034 (E_RNA) where: Base-Base interactions energy: -442.186 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.123 local terms energy: -169.277391 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -52.014 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.550842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644579 (E_RNA) where: Base-Base interactions energy: -447.287 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -157.357070 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.401 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: 110 Temperature: 1.000000 Total energy: -586.769540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184764 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.003 local terms energy: -149.362829 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -47.916 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -570.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181247 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.273 local terms energy: -147.587970 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -544.294647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.805165 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.575 local terms energy: -143.236062 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.179 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -542.753259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.753259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068903 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -151.676 Base-Backbone interact. energy: 0.525 local terms energy: -142.802922 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -521.616483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.616483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198777 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -144.379 Base-Backbone interact. energy: 0.002 local terms energy: -123.652190 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -40.378 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -507.415746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.415746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.555862 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.371 local terms energy: -135.954397 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -503.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.469579 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.589 local terms energy: -135.867619 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 14.196 (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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -414.126354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.126354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.273703 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -116.646 Base-Backbone interact. energy: 0.924 local terms energy: -117.186169 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.313320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.604034 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.001 local terms energy: -168.755281 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.640 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: 111 Temperature: 0.950000 Total energy: -607.267033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.267033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.507574 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.002 local terms energy: -167.639033 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -592.192488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281231 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.001 local terms energy: -152.547028 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -552.549192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780430 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -150.546 Base-Backbone interact. energy: 0.195 local terms energy: -144.941516 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -43.746 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -557.771408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.771408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244415 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.534 local terms energy: -150.700777 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -44.657 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -525.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116543 (E_RNA) where: Base-Base interactions energy: -391.688 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.663 local terms energy: -133.764942 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -520.066228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554624 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -139.403 Base-Backbone interact. energy: 5.688 local terms energy: -140.590215 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -505.666587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548332 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.231 local terms energy: -142.272184 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 16.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -492.664241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061836 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -141.702 Base-Backbone interact. energy: 3.364 local terms energy: -125.597564 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -409.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.205074 (E_RNA) where: Base-Base interactions energy: -290.942 where: short stacking energy: -101.723 Base-Backbone interact. energy: 1.861 local terms energy: -127.123801 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -602.596737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682028 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.043 local terms energy: -158.362920 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -597.831237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228384 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.006 local terms energy: -160.335833 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -599.198434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.248192 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -164.614890 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -545.702011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070024 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -152.029 Base-Backbone interact. energy: 0.579 local terms energy: -144.105560 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -566.442674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735800 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.376 local terms energy: -151.208822 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.271 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: 112 Temperature: 1.150000 Total energy: -526.757013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976117 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -140.186 Base-Backbone interact. energy: 1.641 local terms energy: -137.260236 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -522.631150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092770 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.092 local terms energy: -140.800851 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 17.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -514.498552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069256 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.449 local terms energy: -122.186101 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -512.677072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.677072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.165696 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -131.624 Base-Backbone interact. energy: 1.843 local terms energy: -137.598492 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -411.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.073438 (E_RNA) where: Base-Base interactions energy: -310.383 where: short stacking energy: -106.327 Base-Backbone interact. energy: 0.922 local terms energy: -106.612134 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.174237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.366359 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.003 local terms energy: -163.954993 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.626 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.198802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292912 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.001 local terms energy: -165.778702 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.461 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -601.141001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.141001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289615 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.164 local terms energy: -169.210840 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -547.933602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179702 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -151.092 Base-Backbone interact. energy: 2.870 local terms energy: -149.971449 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -41.993 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -568.565883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820339 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.258 local terms energy: -140.911686 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -508.662357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.227347 (E_RNA) where: Base-Base interactions energy: -390.761 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.011 local terms energy: -133.455543 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 15.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -515.340892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.340892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.475531 (E_RNA) where: Base-Base interactions energy: -381.446 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.262 local terms energy: -137.290722 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 3.135 (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: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -514.524308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915737 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -137.111 Base-Backbone interact. energy: 3.261 local terms energy: -132.492243 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -506.255128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.255128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702111 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.041 local terms energy: -135.262089 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -384.686026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824602 (E_RNA) where: Base-Base interactions energy: -282.720 where: short stacking energy: -103.214 Base-Backbone interact. energy: -1.172 local terms energy: -106.932908 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -610.854933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.854933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181469 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.053491 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.085382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343667 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.123 local terms energy: -163.065969 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.944 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -541.224078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078841 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.828 local terms energy: -143.426583 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -38.127 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -596.159917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735356 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.000 local terms energy: -162.579082 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -557.704959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860555 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.578 local terms energy: -139.658082 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -494.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262013 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.148 local terms energy: -134.373105 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 17.832 (S_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: 114 Temperature: 1.200000 Total energy: -527.567449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.567449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344684 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.002 local terms energy: -136.969584 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.534 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -512.490960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.274957 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -136.178 Base-Backbone interact. energy: -1.293 local terms energy: -136.682266 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -520.020636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372226 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -144.148 Base-Backbone interact. energy: -1.377 local terms energy: -135.859007 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -391.734252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.381734 (E_RNA) where: Base-Base interactions energy: -285.920 where: short stacking energy: -109.913 Base-Backbone interact. energy: 4.927 local terms energy: -118.388471 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -609.296169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467400 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.004 local terms energy: -167.447215 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -557.495958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.495958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828692 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -150.210 Base-Backbone interact. energy: 1.551 local terms energy: -149.598782 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.333 (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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.399528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.399528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609377 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.156 local terms energy: -147.836894 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -597.030633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.229860 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.290 local terms energy: -158.322489 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -560.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607359 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.241 local terms energy: -147.950584 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -535.618514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963038 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.601 local terms energy: -146.331466 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -493.869976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.638590 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -144.290 Base-Backbone interact. energy: 0.422 local terms energy: -126.563598 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 16.769 (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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -522.636582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.636582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.939678 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -149.358 Base-Backbone interact. energy: 3.226 local terms energy: -141.076899 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -522.483968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.483968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660718 (E_RNA) where: Base-Base interactions energy: -394.955 where: short stacking energy: -140.732 Base-Backbone interact. energy: 1.093 local terms energy: -128.799010 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.778 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -389.780274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.780274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130328 (E_RNA) where: Base-Base interactions energy: -289.226 where: short stacking energy: -100.467 Base-Backbone interact. energy: 1.435 local terms energy: -108.339587 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 6.350 (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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -605.995186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.995186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.149726 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.005 local terms energy: -164.227343 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -546.598716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.598716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366632 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -151.187 Base-Backbone interact. energy: 0.791 local terms energy: -145.897182 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -585.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.039636 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.002 local terms energy: -154.672883 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -47.460 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -580.768809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977493 (E_RNA) where: Base-Base interactions energy: -429.631 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.002 local terms energy: -151.344911 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -561.613332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721483 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.207 local terms energy: -151.894042 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -534.829162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183103 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.315 local terms energy: -143.724962 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.939 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -505.224549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.621417 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -149.456 Base-Backbone interact. energy: 4.454 local terms energy: -121.705553 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -474.184044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.184044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971736 (E_RNA) where: Base-Base interactions energy: -360.138 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.046 local terms energy: -132.788383 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 18.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -535.592900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491873 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.581 local terms energy: -147.449792 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -382.752746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.752746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686298 (E_RNA) where: Base-Base interactions energy: -286.794 where: short stacking energy: -109.519 Base-Backbone interact. energy: 0.292 local terms energy: -105.183888 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039414 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -173.458 Base-Backbone interact. energy: -0.002 local terms energy: -160.226503 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.726648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.726648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279217 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -158.464806 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.732 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: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -551.213147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561863 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -147.376 Base-Backbone interact. energy: -1.031 local terms energy: -147.368650 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -564.914555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.914555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410378 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.251 local terms energy: -147.838420 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -580.988253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129636 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.044 local terms energy: -148.298361 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -528.357627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.357627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.762762 (E_RNA) where: Base-Base interactions energy: -396.405 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.254 local terms energy: -133.611493 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -513.926089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.926089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.953415 (E_RNA) where: Base-Base interactions energy: -378.973 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.004 local terms energy: -139.975851 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 5.027 (S_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: 117 Temperature: 1.250000 Total energy: -510.528561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.528561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199152 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -133.011 Base-Backbone interact. energy: 1.487 local terms energy: -141.989254 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -493.510704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.863627 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -151.260 Base-Backbone interact. energy: -0.013 local terms energy: -129.367532 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -440.772796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.772796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.973235 (E_RNA) where: Base-Base interactions energy: -330.656 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.420 local terms energy: -116.896591 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 7.200 (S_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: 118 Temperature: 0.900000 Total energy: -608.163357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.344260 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.002 local terms energy: -168.128652 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -605.611750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009451 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.001 local terms energy: -167.092891 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -579.455826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806520 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -162.077 Base-Backbone interact. energy: -1.105 local terms energy: -149.081414 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -46.188 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -549.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250816 (E_RNA) where: Base-Base interactions energy: -404.827 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.887 local terms energy: -144.536484 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -40.798 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -575.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171297 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.001 local terms energy: -146.488933 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -520.379020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.379020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.814693 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -131.079 Base-Backbone interact. energy: 1.402 local terms energy: -139.339594 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.668 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: 118 Temperature: 1.200000 Total energy: -505.479536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.206099 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -138.738 Base-Backbone interact. energy: 2.060 local terms energy: -125.449428 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -514.134278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.134278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.010437 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -147.296 Base-Backbone interact. energy: 1.330 local terms energy: -128.686045 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -503.464378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704786 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.002 local terms energy: -146.174277 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -447.150069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.150069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791407 (E_RNA) where: Base-Base interactions energy: -330.529 where: short stacking energy: -122.170 Base-Backbone interact. energy: 2.828 local terms energy: -126.090762 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 6.641 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.763640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906348 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.001 local terms energy: -169.898668 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -602.757716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960492 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.014 local terms energy: -168.026799 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -582.447652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245397 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.124 local terms energy: -158.103346 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -582.839016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933506 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.002 local terms energy: -156.406720 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -543.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317451 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -155.240 Base-Backbone interact. energy: 5.081 local terms energy: -144.728924 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -533.387580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526420 (E_RNA) where: Base-Base interactions energy: -396.831 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.895 local terms energy: -136.799694 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -525.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781144 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -144.256 Base-Backbone interact. energy: 3.912 local terms energy: -132.490767 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -510.721518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.721518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.712973 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -146.844 Base-Backbone interact. energy: 2.760 local terms energy: -125.948000 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.685347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.685347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.268830 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.096 local terms energy: -120.479128 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -462.203093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.203093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.903185 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.230 local terms energy: -123.405138 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447392 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.002 local terms energy: -165.344464 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.649 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782666 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.002 local terms energy: -163.373938 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -581.669633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911750 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.009 local terms energy: -151.617848 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -581.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859971 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -148.626396 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -543.353264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394830 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -142.267 Base-Backbone interact. energy: 1.153 local terms energy: -151.090914 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -535.216650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593178 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.398 local terms energy: -131.769678 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -38.260 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -525.363055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826853 (E_RNA) where: Base-Base interactions energy: -391.000 where: short stacking energy: -146.839 Base-Backbone interact. energy: 0.816 local terms energy: -135.843207 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -516.264322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.264322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.368713 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -149.465 Base-Backbone interact. energy: 2.656 local terms energy: -139.226316 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -491.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.260111 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.192 local terms energy: -125.963119 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 18.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -436.155750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.155750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.840130 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -129.268 Base-Backbone interact. energy: 6.005 local terms energy: -126.071278 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.403090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.652842 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.000 local terms energy: -168.070911 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -596.668925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.977789 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.161 local terms energy: -165.222313 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -572.279529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621495 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.949 local terms energy: -158.172807 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.094138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190097 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.005 local terms energy: -159.147294 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.871 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -540.888168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.888168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953258 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.229 local terms energy: -145.589466 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -38.532 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: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -520.514018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645324 (E_RNA) where: Base-Base interactions energy: -388.098 where: short stacking energy: -140.911 Base-Backbone interact. energy: 0.240 local terms energy: -135.842250 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -522.903139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.800653 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -141.861 Base-Backbone interact. energy: -1.114 local terms energy: -129.746232 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -40.807 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -508.603776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.603776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.868084 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.148 local terms energy: -132.822567 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -502.963243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.963243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.781176 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.293 local terms energy: -134.383482 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -428.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.469249 (E_RNA) where: Base-Base interactions energy: -308.491 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.085 local terms energy: -125.893784 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 5.810 (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: 122 Temperature: 0.900000 Total energy: -605.884206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106470 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.167 local terms energy: -162.233564 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.797346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932853 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.002 local terms energy: -157.203666 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -570.749742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025629 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -161.981 Base-Backbone interact. energy: -1.004 local terms energy: -139.801988 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -586.618519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813215 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.006 local terms energy: -149.719759 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.856 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -547.848539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062711 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.619 local terms energy: -151.272674 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -533.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177939 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -151.222 Base-Backbone interact. energy: 3.125 local terms energy: -132.374611 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -40.908 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -517.801148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730814 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -141.997 Base-Backbone interact. energy: -1.316 local terms energy: -131.930268 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.488 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -495.212569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709854 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.029 local terms energy: -130.266709 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -513.875651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.875651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.625004 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -147.756 Base-Backbone interact. energy: 1.414 local terms energy: -124.796191 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -439.529051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.529051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.070396 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.054 local terms energy: -111.358436 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 3.541 (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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -609.959922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.959922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188321 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -170.619273 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.075 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.773411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.773411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092720 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.014 local terms energy: -159.482768 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -593.027902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354548 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.397 local terms energy: -161.715556 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -538.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603322 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -148.341 Base-Backbone interact. energy: 1.946 local terms energy: -140.733735 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -584.114802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260406 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.001 local terms energy: -151.947460 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -537.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547184 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -144.224 Base-Backbone interact. energy: 1.324 local terms energy: -144.920498 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.929 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: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -524.082153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.082153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999573 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -147.838 Base-Backbone interact. energy: 0.545 local terms energy: -130.906979 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.933516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556567 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -142.861 Base-Backbone interact. energy: 1.140 local terms energy: -131.534884 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -492.481564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266541 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.010 local terms energy: -132.550117 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -410.942619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.942619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.358707 (E_RNA) where: Base-Base interactions energy: -290.659 where: short stacking energy: -110.234 Base-Backbone interact. energy: -0.080 local terms energy: -128.618964 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -603.292319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427849 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.002 local terms energy: -169.962028 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.010128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193577 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -158.813833 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.455729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033473 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.161 local terms energy: -155.346429 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.578 (S_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: -552.519385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.519385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919229 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.178 local terms energy: -149.958623 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -37.271 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -587.807965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.807965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009487 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.000 local terms energy: -161.506690 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -526.358008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.358008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699557 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -144.982 Base-Backbone interact. energy: -1.277 local terms energy: -138.137542 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -39.356 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.029676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.029676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.675900 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -139.349 Base-Backbone interact. energy: -1.181 local terms energy: -140.767105 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -519.387573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.127666 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.167 local terms energy: -128.927385 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.498 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -495.664259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034066 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.177 local terms energy: -135.391360 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -422.746714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.746714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069398 (E_RNA) where: Base-Base interactions energy: -306.190 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.004 local terms energy: -122.876183 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -608.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737632 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.411498 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803199 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.002 local terms energy: -158.797866 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -574.392598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658060 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.224 local terms energy: -147.622161 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -596.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.799826 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.002 local terms energy: -162.841772 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.891 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -546.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913649 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.893 local terms energy: -151.742976 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.572743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022992 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -141.557 Base-Backbone interact. energy: 3.472 local terms energy: -136.856333 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -496.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080027 (E_RNA) where: Base-Base interactions energy: -365.812 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.085 local terms energy: -137.919246 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -499.434451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350170 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.062 local terms energy: -118.125209 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 15.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -497.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.366715 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -146.857 Base-Backbone interact. energy: 1.942 local terms energy: -141.221287 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -425.417715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.925264 (E_RNA) where: Base-Base interactions energy: -313.763 where: short stacking energy: -125.909 Base-Backbone interact. energy: 6.067 local terms energy: -123.228914 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -613.323878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.323878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.449920 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.003 local terms energy: -168.015246 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354425 (E_RNA) where: Base-Base interactions energy: -431.735 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.000 local terms energy: -167.619031 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.800 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -605.730075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954998 (E_RNA) where: Base-Base interactions energy: -445.614 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.001 local terms energy: -161.847770 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -568.514240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802024 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.469 local terms energy: -160.772171 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -536.214365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730712 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -146.955 Base-Backbone interact. energy: 0.395 local terms energy: -142.756634 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -535.191011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.191011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.740826 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -151.495 Base-Backbone interact. energy: 1.473 local terms energy: -128.043808 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -502.987739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.987739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355144 (E_RNA) where: Base-Base interactions energy: -387.038 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.848 local terms energy: -134.468663 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -499.023560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.023560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941677 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -138.021 Base-Backbone interact. energy: 0.406 local terms energy: -126.568608 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -486.507446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.507446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821855 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.117 local terms energy: -115.651568 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -419.574967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.012246 (E_RNA) where: Base-Base interactions energy: -307.353 where: short stacking energy: -120.597 Base-Backbone interact. energy: 2.469 local terms energy: -120.127774 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 5.437 (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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -602.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.615555 (E_RNA) where: Base-Base interactions energy: -447.937 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -154.677664 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -607.234042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670942 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.158 local terms energy: -169.887770 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -596.899128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979924 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.002 local terms energy: -156.580295 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -49.445 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: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -569.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896038 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.299 local terms energy: -152.257129 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -44.302 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -532.187823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958128 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -142.791 Base-Backbone interact. energy: -0.673 local terms energy: -147.664678 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -42.458 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -517.983070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.000182 (E_RNA) where: Base-Base interactions energy: -387.630 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.007 local terms energy: -150.222214 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 19.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -508.351091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.351091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064370 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -133.896 Base-Backbone interact. energy: 3.470 local terms energy: -134.549393 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -499.188636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.188636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.833552 (E_RNA) where: Base-Base interactions energy: -386.992 where: short stacking energy: -143.488 Base-Backbone interact. energy: 7.130 local terms energy: -119.972272 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -485.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.918406 (E_RNA) where: Base-Base interactions energy: -353.956 where: short stacking energy: -125.906 Base-Backbone interact. energy: 3.777 local terms energy: -136.739769 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -407.126211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.126211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.793386 (E_RNA) where: Base-Base interactions energy: -292.795 where: short stacking energy: -118.438 Base-Backbone interact. energy: 1.088 local terms energy: -124.087225 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776650 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.292 local terms energy: -162.801106 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.247 (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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.357133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.844906 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -160.558502 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.836272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235092 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.881813 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -573.436710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557303 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.998 local terms energy: -150.085051 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -535.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488061 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.298 local terms energy: -154.531409 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 17.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -529.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629893 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -146.043 Base-Backbone interact. energy: 1.229 local terms energy: -136.287989 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -513.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576583 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -145.825 Base-Backbone interact. energy: 0.041 local terms energy: -130.655718 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -509.921723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.921723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.376254 (E_RNA) where: Base-Base interactions energy: -376.341 where: short stacking energy: -133.143 Base-Backbone interact. energy: 1.928 local terms energy: -138.963348 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -42.360 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -507.198543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492507 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -142.884 Base-Backbone interact. energy: 3.468 local terms energy: -130.946489 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -428.079170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.079170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297615 (E_RNA) where: Base-Base interactions energy: -317.661 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.311 local terms energy: -120.325085 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 10.218 (S_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: 129 Temperature: 0.900000 Total energy: -600.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366043 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.000 local terms energy: -161.928713 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.119173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795652 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -165.066846 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.495710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975898 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.055545 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -570.738966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567301 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.279 local terms energy: -158.701625 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -46.804 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: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -531.838526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821384 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.652 local terms energy: -138.569924 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 17.983 (S_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: 129 Temperature: 1.150000 Total energy: -536.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950901 (E_RNA) where: Base-Base interactions energy: -380.889 where: short stacking energy: -138.704 Base-Backbone interact. energy: -1.360 local terms energy: -159.352703 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -528.059077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.059077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743588 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -145.612 Base-Backbone interact. energy: 3.279 local terms energy: -136.608104 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -497.790702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799739 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -133.878 Base-Backbone interact. energy: -0.587 local terms energy: -137.031297 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -485.233201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.233201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368843 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.374 local terms energy: -136.725423 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. 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: -430.647199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.647199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.965264 (E_RNA) where: Base-Base interactions energy: -323.857 where: short stacking energy: -120.349 Base-Backbone interact. energy: 0.789 local terms energy: -109.896778 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -598.039229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387673 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.002 local terms energy: -153.896289 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.744850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918750 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.000 local terms energy: -161.515337 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.174 (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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.249366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463223 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -169.138 Base-Backbone interact. energy: -0.001 local terms energy: -165.011927 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -50.838 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: 130 Temperature: 1.050000 Total energy: -563.648794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911519 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.181 local terms energy: -142.288248 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -533.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465555 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -144.377 Base-Backbone interact. energy: -1.033 local terms energy: -144.474530 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -529.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.605502 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.660 local terms energy: -152.782650 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 17.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -519.030309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.196969 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -150.074 Base-Backbone interact. energy: 0.269 local terms energy: -134.461320 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.817790 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.272 local terms energy: -141.201285 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -502.924956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.924956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883147 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.639 local terms energy: -131.173159 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -412.617589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.617589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.167006 (E_RNA) where: Base-Base interactions energy: -309.948 where: short stacking energy: -117.826 Base-Backbone interact. energy: 0.261 local terms energy: -111.480689 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.813484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924808 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.000 local terms energy: -158.285558 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -599.681635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112611 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.000 local terms energy: -157.367888 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.647 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -583.792819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247812 (E_RNA) where: Base-Base interactions energy: -430.747 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.211 local terms energy: -154.175255 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -566.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797377 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.176 local terms energy: -141.151802 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -555.054604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.054604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.914829 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -147.994 Base-Backbone interact. energy: -1.226 local terms energy: -154.282123 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -521.021201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864516 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.051 local terms energy: -142.624761 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -519.337164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756419 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.413 local terms energy: -150.711392 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -505.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917856 (E_RNA) where: Base-Base interactions energy: -368.498 where: short stacking energy: -134.461 Base-Backbone interact. energy: -1.731 local terms energy: -135.926461 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -504.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.497220 (E_RNA) where: Base-Base interactions energy: -371.357 where: short stacking energy: -140.778 Base-Backbone interact. energy: -1.050 local terms energy: -133.182291 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -400.688728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.874894 (E_RNA) where: Base-Base interactions energy: -285.816 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.216 local terms energy: -123.843200 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.834975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039207 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.029577 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.524 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.107830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.456950 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.002 local terms energy: -157.125669 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.040595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289580 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.123 local terms energy: -161.105329 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -573.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641210 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.261 local terms energy: -161.780534 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -538.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592891 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.070 local terms energy: -158.530122 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 18.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -534.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561819 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -149.791 Base-Backbone interact. energy: -1.091 local terms energy: -133.516998 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -498.280282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.280282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440285 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.899 local terms energy: -121.634441 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 3.160 (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: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.211196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007854 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.610 local terms energy: -144.755754 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 4.797 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.056044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186456 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -140.471 Base-Backbone interact. energy: 0.351 local terms energy: -133.008220 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -417.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.437633 (E_RNA) where: Base-Base interactions energy: -299.112 where: short stacking energy: -102.418 Base-Backbone interact. energy: 0.198 local terms energy: -123.523130 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.308464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559307 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -169.796078 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.946782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150542 (E_RNA) where: Base-Base interactions energy: -440.036 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.041 local terms energy: -166.073399 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.482 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -591.211322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414011 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.001 local terms energy: -161.349038 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -566.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465926 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.281 local terms energy: -142.803835 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -45.261 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -540.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798910 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.043 local terms energy: -151.827596 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 17.230 (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: 133 Temperature: 1.150000 Total energy: -507.020994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162304 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -142.047 Base-Backbone interact. energy: 0.519 local terms energy: -129.005356 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 2.141 (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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -521.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371941 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -140.881 Base-Backbone interact. energy: 3.665 local terms energy: -136.934371 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -517.764424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.764424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710869 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -139.198 Base-Backbone interact. energy: -1.507 local terms energy: -135.952852 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -509.425001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747827 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -138.997 Base-Backbone interact. energy: 1.525 local terms energy: -142.484298 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -402.107397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.107397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.410168 (E_RNA) where: Base-Base interactions energy: -302.682 where: short stacking energy: -109.267 Base-Backbone interact. energy: -0.180 local terms energy: -102.547561 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 3.303 (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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278386 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.000 local terms energy: -166.995682 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.632 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: 134 Temperature: 0.950000 Total energy: -597.433636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.433636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779417 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.014 local terms energy: -158.556465 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -576.936288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238446 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.086 local terms energy: -158.687810 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -596.227809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499715 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.002 local terms energy: -161.758560 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -542.032056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794031 (E_RNA) where: Base-Base interactions energy: -410.998 where: short stacking energy: -148.574 Base-Backbone interact. energy: 2.049 local terms energy: -133.844711 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -526.070780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654778 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.248 local terms energy: -145.399371 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 18.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -528.895987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550425 (E_RNA) where: Base-Base interactions energy: -391.438 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.809 local terms energy: -137.763860 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -518.499476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.499476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.802356 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -143.321 Base-Backbone interact. energy: 1.062 local terms energy: -123.076297 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -35.403 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: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -488.148490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.148490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.237465 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -135.292 Base-Backbone interact. energy: 0.547 local terms energy: -115.781894 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -419.361695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.361695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.834362 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.387 local terms energy: -113.768845 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.340 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -620.319889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.319889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.334491 (E_RNA) where: Base-Base interactions energy: -456.906 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.000 local terms energy: -163.428413 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -52.415 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -576.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762318 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -157.089 Base-Backbone interact. energy: -1.942 local terms energy: -161.558230 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -592.275857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590244 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.006 local terms energy: -156.660102 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252610 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.017 local terms energy: -159.396542 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -524.941075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.941075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161357 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.263 local terms energy: -135.646729 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -536.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893349 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -155.645 Base-Backbone interact. energy: 1.610 local terms energy: -137.657204 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -508.925968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.925968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.393108 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.002 local terms energy: -129.241570 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -510.194764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405390 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -143.271 Base-Backbone interact. energy: 5.046 local terms energy: -125.728159 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -512.045840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.045840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796303 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -144.167 Base-Backbone interact. energy: 4.223 local terms energy: -131.808579 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -392.465343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.869911 (E_RNA) where: Base-Base interactions energy: -295.766 where: short stacking energy: -110.655 Base-Backbone interact. energy: 7.175 local terms energy: -109.279508 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 5.405 (S_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: 136 Temperature: 0.900000 Total energy: -616.760255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.760255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957916 (E_RNA) where: Base-Base interactions energy: -457.950 where: short stacking energy: -179.173 Base-Backbone interact. energy: -0.001 local terms energy: -159.146213 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -584.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027261 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.320 local terms energy: -159.154861 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -47.590 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -601.164579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402682 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.000 local terms energy: -163.943674 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -594.064865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204168 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.013 local terms energy: -154.392239 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -520.893943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027908 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.680 local terms energy: -139.661676 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -527.513713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.866671 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -147.038 Base-Backbone interact. energy: 0.479 local terms energy: -134.833354 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -517.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202535 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.457 local terms energy: -146.962583 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 18.344 (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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -506.875675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725941 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -134.788 Base-Backbone interact. energy: -1.174 local terms energy: -137.468759 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -498.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770340 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -138.220 Base-Backbone interact. energy: 1.058 local terms energy: -138.112724 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.498 (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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -402.598605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.598605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.071382 (E_RNA) where: Base-Base interactions energy: -303.151 where: short stacking energy: -110.853 Base-Backbone interact. energy: -1.645 local terms energy: -114.275317 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 16.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.653945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146484 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.211 local terms energy: -176.193574 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.403572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737767 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.007 local terms energy: -160.458555 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.014996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138051 (E_RNA) where: Base-Base interactions energy: -426.505 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.002 local terms energy: -152.630687 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -47.469 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: 137 Temperature: 1.050000 Total energy: -588.933937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.933937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262314 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.042 local terms energy: -151.395556 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -540.658519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414490 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.560 local terms energy: -139.417775 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -536.628667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055804 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.487 local terms energy: -134.886960 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -37.970 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -519.030906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990679 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.042 local terms energy: -147.392806 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 22.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -508.681274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.718530 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -141.151 Base-Backbone interact. energy: 2.509 local terms energy: -136.784458 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -498.372637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.838325 (E_RNA) where: Base-Base interactions energy: -366.690 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.524 local terms energy: -132.624755 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -389.645767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.645767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.314149 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.694 local terms energy: -111.363826 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 8.668 (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: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -608.581202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320966 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.005 local terms energy: -171.748605 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.197 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: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.957782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.114443 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.291 local terms energy: -158.822135 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.070 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687813 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.008 local terms energy: -166.696476 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -572.362351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508026 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.017 local terms energy: -151.998747 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -526.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558394 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -139.971 Base-Backbone interact. energy: 0.525 local terms energy: -145.973803 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -520.819638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.885751 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -142.457 Base-Backbone interact. energy: 4.437 local terms energy: -144.765788 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 3.066 (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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -523.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281794 (E_RNA) where: Base-Base interactions energy: -397.012 where: short stacking energy: -146.373 Base-Backbone interact. energy: 3.890 local terms energy: -131.160560 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -499.628538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.927515 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.004 local terms energy: -151.057847 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 24.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -488.430949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.430949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972776 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.503 local terms energy: -123.489914 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -394.108030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.108030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.990898 (E_RNA) where: Base-Base interactions energy: -293.144 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.748 local terms energy: -110.099149 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -610.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794931 (E_RNA) where: Base-Base interactions energy: -445.480 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.314142 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.886264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015173 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.005 local terms energy: -164.073291 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -600.454794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.012414 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -161.858098 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.911 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -593.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018950 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.002 local terms energy: -166.581892 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -536.496322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.496322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957878 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.009 local terms energy: -136.677649 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -39.542 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: 139 Temperature: 1.150000 Total energy: -521.892685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.892685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886549 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.654 local terms energy: -147.064102 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -507.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543487 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -143.178 Base-Backbone interact. energy: 0.805 local terms energy: -122.092830 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.825071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570116 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -140.405 Base-Backbone interact. energy: 0.879 local terms energy: -125.958278 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.855 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -500.908419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.303767 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.021 local terms energy: -144.620303 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 22.395 (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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -405.544965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.544965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.039498 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -100.367 Base-Backbone interact. energy: 0.659 local terms energy: -110.245648 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.036092 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.023 local terms energy: -171.368186 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.754 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.658617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961430 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.000 local terms energy: -167.137401 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.916 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012169 (E_RNA) where: Base-Base interactions energy: -439.446 where: short stacking energy: -174.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.564257 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -588.632268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980301 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -166.093 Base-Backbone interact. energy: -0.010 local terms energy: -157.716638 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -541.815725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364663 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -148.029 Base-Backbone interact. energy: 2.617 local terms energy: -147.497654 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -516.306134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093123 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.529 local terms energy: -141.912806 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -524.245340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550320 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -133.288 Base-Backbone interact. energy: 1.655 local terms energy: -146.060536 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -494.610526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.684233 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -131.581 Base-Backbone interact. energy: -0.620 local terms energy: -132.634348 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -494.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.105300 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.064 local terms energy: -149.340722 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 32.118 (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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -392.978552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.002189 (E_RNA) where: Base-Base interactions energy: -291.772 where: short stacking energy: -104.985 Base-Backbone interact. energy: 0.379 local terms energy: -105.608768 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -615.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313586 (E_RNA) where: Base-Base interactions energy: -448.008 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.002 local terms energy: -167.303480 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -603.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544006 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.001 local terms energy: -158.806295 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -599.897514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270809 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.280 local terms energy: -162.133419 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.426799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860723 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -147.337736 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -524.035117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242562 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -147.847 Base-Backbone interact. energy: 0.718 local terms energy: -130.006928 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -35.583 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -529.052736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645466 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -147.958 Base-Backbone interact. energy: 0.117 local terms energy: -136.529292 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -502.975232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179015 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -143.227 Base-Backbone interact. energy: 3.094 local terms energy: -137.786656 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.217739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.217739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.147659 (E_RNA) where: Base-Base interactions energy: -390.279 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.007 local terms energy: -137.861685 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 29.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -494.274014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524241 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -139.436 Base-Backbone interact. energy: 4.013 local terms energy: -119.047390 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -371.727997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.187273 (E_RNA) where: Base-Base interactions energy: -277.307 where: short stacking energy: -110.653 Base-Backbone interact. energy: 1.268 local terms energy: -103.148761 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -605.249293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498911 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.476 local terms energy: -163.994264 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.639 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: 142 Temperature: 0.950000 Total energy: -598.613057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176434 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -169.661535 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.629217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.629217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031397 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.044 local terms energy: -163.591114 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020027 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.292 local terms energy: -157.351840 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -533.730605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311022 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -144.501 Base-Backbone interact. energy: 0.933 local terms energy: -137.840917 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -523.544201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212093 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -145.429 Base-Backbone interact. energy: 1.046 local terms energy: -133.210225 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -511.318113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436406 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.005 local terms energy: -139.297592 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 29.118 (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: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -520.601290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772163 (E_RNA) where: Base-Base interactions energy: -390.013 where: short stacking energy: -149.078 Base-Backbone interact. energy: 3.039 local terms energy: -134.797833 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -486.070620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.070620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813125 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.507 local terms energy: -126.448133 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -385.392945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.355895 (E_RNA) where: Base-Base interactions energy: -293.826 where: short stacking energy: -123.761 Base-Backbone interact. energy: 0.260 local terms energy: -112.789588 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 20.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -611.314915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.469956 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.000 local terms energy: -169.592230 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.322237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.322237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.469558 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.004 local terms energy: -160.877518 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -598.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938878 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.123 local terms energy: -156.126164 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.470995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.815268 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.123 local terms energy: -149.951320 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -536.647229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393843 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -147.904 Base-Backbone interact. energy: 2.944 local terms energy: -146.571519 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -542.294705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.294705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579082 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -140.883 Base-Backbone interact. energy: -1.084 local terms energy: -143.176736 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -39.419 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -522.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607103 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.001 local terms energy: -147.559768 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 26.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -504.814938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.814938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.316296 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.044 local terms energy: -124.687619 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -36.702 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: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -521.167598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848097 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -139.662 Base-Backbone interact. energy: 3.981 local terms energy: -146.103387 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -383.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.944330 (E_RNA) where: Base-Base interactions energy: -276.022 where: short stacking energy: -88.661 Base-Backbone interact. energy: -0.119 local terms energy: -117.803447 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 10.469 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.365194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.365194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500977 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.832949 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.740 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: 144 Temperature: 0.950000 Total energy: -604.804126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.337995 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -167.902796 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.698712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065604 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -174.202 Base-Backbone interact. energy: -0.002 local terms energy: -161.478172 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -52.028 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -596.398841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522629 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.983373 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -534.585455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971603 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.465 local terms energy: -137.515692 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -537.223426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.223426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.710213 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -152.392 Base-Backbone interact. energy: 4.269 local terms energy: -138.208267 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -506.836197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642092 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -139.740 Base-Backbone interact. energy: 2.600 local terms energy: -124.114747 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -503.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.856583 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.001 local terms energy: -142.941067 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 26.090 (S_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: 144 Temperature: 1.300000 Total energy: -510.890379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.890379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.826368 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.870 local terms energy: -133.663740 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -401.306265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.306265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.505125 (E_RNA) where: Base-Base interactions energy: -290.801 where: short stacking energy: -104.921 Base-Backbone interact. energy: 5.198 local terms energy: -118.902204 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.022332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.251477 (E_RNA) where: Base-Base interactions energy: -449.412 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.000 local terms energy: -164.839264 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.960 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: 145 Temperature: 0.950000 Total energy: -605.194485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421282 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.002 local terms energy: -166.824038 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.105952 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.358679 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.729 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -585.684633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953966 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.012 local terms energy: -163.776871 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -533.564347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.913322 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.313 local terms energy: -140.192134 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -538.137484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377261 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -147.136 Base-Backbone interact. energy: 2.952 local terms energy: -147.484117 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.845 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -519.862941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.862941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208178 (E_RNA) where: Base-Base interactions energy: -371.318 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.719 local terms energy: -150.171560 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -519.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.692443 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -139.352 Base-Backbone interact. energy: 2.659 local terms energy: -144.007330 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -507.156074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.156074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628684 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.758 local terms energy: -154.071987 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 28.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -371.102743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118979 (E_RNA) where: Base-Base interactions energy: -272.442 where: short stacking energy: -101.384 Base-Backbone interact. energy: 3.591 local terms energy: -111.267455 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 9.016 (S_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: 146 Temperature: 0.900000 Total energy: -615.223369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.223369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438984 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.010 local terms energy: -169.234338 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.366 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.760328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945385 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -176.036 Base-Backbone interact. energy: -0.007 local terms energy: -161.718308 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -51.455 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -604.403950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901926 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.003 local terms energy: -164.144912 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -596.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584173 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.002 local terms energy: -161.302832 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -541.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122327 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -154.529 Base-Backbone interact. energy: 4.383 local terms energy: -141.102144 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -39.791 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -531.972536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.304063 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.086 local terms energy: -138.576026 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -526.737423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.737423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.170871 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -144.943 Base-Backbone interact. energy: 2.339 local terms energy: -134.946604 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -38.452 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: 146 Temperature: 1.250000 Total energy: -509.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166831 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.346 local terms energy: -130.807771 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -492.602617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.602617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.082791 (E_RNA) where: Base-Base interactions energy: -368.846 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.487 local terms energy: -149.749784 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 26.480 (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: 146 Temperature: 1.350000 Total energy: -360.868695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.868695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.291038 (E_RNA) where: Base-Base interactions energy: -268.205 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.112 local terms energy: -99.282515 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245882 (E_RNA) where: Base-Base interactions energy: -441.974 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.002 local terms energy: -167.269797 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.316 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -606.963191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155053 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.009 local terms energy: -170.184055 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.177092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785406 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.001 local terms energy: -170.947164 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -585.962398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208267 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.005 local terms energy: -153.344428 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -539.672140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.672140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.288468 (E_RNA) where: Base-Base interactions energy: -390.879 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.393 local terms energy: -149.016392 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -538.891556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.891556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.602792 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.069 local terms energy: -135.021403 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -42.608 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -520.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920737 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.443 local terms energy: -142.007562 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -506.708205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165024 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.043 local terms energy: -140.072569 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 29.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -494.712783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.058052 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -143.193 Base-Backbone interact. energy: 1.036 local terms energy: -125.510946 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -401.894046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.012028 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.408 local terms energy: -120.955849 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -618.019206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.019206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221432 (E_RNA) where: Base-Base interactions energy: -451.569 where: short stacking energy: -175.873 Base-Backbone interact. energy: -0.124 local terms energy: -166.528582 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -49.897 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: 148 Temperature: 0.950000 Total energy: -606.746892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044855 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.122 local terms energy: -163.823149 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.977373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356251 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.009 local terms energy: -157.310133 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.922 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -587.640722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939576 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.002 local terms energy: -163.906720 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.299 (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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -537.916018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.441171 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -150.604 Base-Backbone interact. energy: 0.217 local terms energy: -135.562921 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.199 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -545.747364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989548 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -149.195 Base-Backbone interact. energy: 0.779 local terms energy: -143.976958 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -515.068308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.068308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.719345 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.166 local terms energy: -142.501997 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 27.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -510.434337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.434337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929000 (E_RNA) where: Base-Base interactions energy: -395.903 where: short stacking energy: -145.731 Base-Backbone interact. energy: 5.311 local terms energy: -120.614793 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -503.964759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.964759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.229387 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.236 local terms energy: -137.786191 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -363.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075405 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -101.298 Base-Backbone interact. energy: -2.152 local terms energy: -106.926225 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 5.945 (S_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: 149 Temperature: 0.900000 Total energy: -612.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.518635 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.000 local terms energy: -168.673994 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -52.275 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -600.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065338 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.165 local terms energy: -165.677186 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.885409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318539 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.001 local terms energy: -157.357885 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -603.482258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618935 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.000 local terms energy: -157.772757 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -52.553 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -544.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406534 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -151.201 Base-Backbone interact. energy: 1.768 local terms energy: -130.130557 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -536.164027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.164027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682623 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -146.978 Base-Backbone interact. energy: 2.032 local terms energy: -136.621565 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -508.041420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518565 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.415 local terms energy: -139.103462 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 28.477 (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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -498.991713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.495063 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.630 local terms energy: -133.216121 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -494.332747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649814 (E_RNA) where: Base-Base interactions energy: -369.636 where: short stacking energy: -139.260 Base-Backbone interact. energy: 2.096 local terms energy: -130.678732 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -360.837393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.837393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.219365 (E_RNA) where: Base-Base interactions energy: -256.494 where: short stacking energy: -104.057 Base-Backbone interact. energy: -1.369 local terms energy: -114.356935 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 11.382 (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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -604.609123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.781806 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.042 local terms energy: -162.402036 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -606.948360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988875 (E_RNA) where: Base-Base interactions energy: -454.137 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -152.851326 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -52.654 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -599.293232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.405364 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.125 local terms energy: -165.853998 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -590.946077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460738 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.002 local terms energy: -153.235843 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.119 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: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -543.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374664 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.529 local terms energy: -141.575468 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -539.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.236717 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -149.881 Base-Backbone interact. energy: 3.863 local terms energy: -139.082578 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -498.850350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355902 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -136.067 Base-Backbone interact. energy: 2.157 local terms energy: -129.404612 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -34.362 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -494.190588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.190588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361421 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.009 local terms energy: -126.829409 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 29.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -499.428420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.428420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801134 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -141.767 Base-Backbone interact. energy: 3.090 local terms energy: -130.277970 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -358.856625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585659 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -100.223 Base-Backbone interact. energy: -1.166 local terms energy: -93.262121 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 8.729 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -607.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225482 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.001 local terms energy: -167.931142 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -612.790530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.790530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.006213 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.041 local terms energy: -174.397569 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -605.698369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.698369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050395 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.001 local terms energy: -167.095446 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -551.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607724 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -150.480 Base-Backbone interact. energy: 1.893 local terms energy: -150.881862 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -587.301024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567393 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.001 local terms energy: -148.123830 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -528.411584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.411584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427586 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -150.503 Base-Backbone interact. energy: 4.254 local terms energy: -135.675575 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.114 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -501.729515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.729515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759856 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.899 local terms energy: -129.504475 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -510.884048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.884048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317827 (E_RNA) where: Base-Base interactions energy: -376.389 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.949 local terms energy: -134.004789 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -493.707654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428630 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.012 local terms energy: -134.410469 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 25.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -396.798379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.798379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.457662 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -102.829 Base-Backbone interact. energy: 8.671 local terms energy: -105.135311 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.705388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.705388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.889693 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.211 local terms energy: -167.875799 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.908 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: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -606.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046451 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.042 local terms energy: -169.268110 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -600.446328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616344 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -161.456265 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -553.833414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068279 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -151.293 Base-Backbone interact. energy: 4.214 local terms energy: -153.258925 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.425 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -579.807003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108517 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.005 local terms energy: -151.775102 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -48.386 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -537.862418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662592 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.449 local terms energy: -140.373464 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -42.065 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: 152 Temperature: 1.200000 Total energy: -532.738123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.738123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.146971 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -148.596 Base-Backbone interact. energy: -0.922 local terms energy: -140.025702 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -41.467 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -494.236191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326766 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -138.101 Base-Backbone interact. energy: 0.110 local terms energy: -125.545189 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -407.256876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.256876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.061543 (E_RNA) where: Base-Base interactions energy: -293.241 where: short stacking energy: -100.476 Base-Backbone interact. energy: 0.807 local terms energy: -122.627842 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 7.805 (S_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: 152 Temperature: 1.350000 Total energy: -490.993786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.993786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022114 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.157 local terms energy: -141.181299 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 27.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -604.959070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170639 (E_RNA) where: Base-Base interactions energy: -447.734 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.003 local terms energy: -157.433749 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.026 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.623410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.849448 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.156 local terms energy: -163.481048 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -600.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861302 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.042 local terms energy: -155.501675 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.924 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935091 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.004 local terms energy: -165.967645 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.669 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -548.195371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.195371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428850 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -151.645 Base-Backbone interact. energy: 0.735 local terms energy: -137.748795 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -42.910 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -529.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839988 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -145.023 Base-Backbone interact. energy: 0.675 local terms energy: -143.200488 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.432 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -531.632006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824591 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -150.427 Base-Backbone interact. energy: 1.592 local terms energy: -140.855329 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -507.857369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.857369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417430 (E_RNA) where: Base-Base interactions energy: -368.265 where: short stacking energy: -134.766 Base-Backbone interact. energy: 1.072 local terms energy: -141.224983 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -428.881183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.612676 (E_RNA) where: Base-Base interactions energy: -314.945 where: short stacking energy: -119.562 Base-Backbone interact. energy: 1.647 local terms energy: -118.314892 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -499.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.475593 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.123 local terms energy: -126.635734 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 26.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -613.718014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.926056 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.000 local terms energy: -174.800621 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.338813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520898 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.006 local terms energy: -167.902504 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -602.145986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587919 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.002 local terms energy: -164.196170 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -583.799051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945892 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.001 local terms energy: -154.647182 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -539.553990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088143 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.199 local terms energy: -139.923628 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -526.074726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.074726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544864 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -147.176 Base-Backbone interact. energy: 0.224 local terms energy: -132.043347 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -38.749 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -513.773960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176840 (E_RNA) where: Base-Base interactions energy: -390.910 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.282 local terms energy: -122.985469 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.906 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: 154 Temperature: 1.250000 Total energy: -525.004839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357176 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.917 local terms energy: -136.171329 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -39.042 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -488.485650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.858664 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.015 local terms energy: -142.906149 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 26.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -402.611321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.308431 (E_RNA) where: Base-Base interactions energy: -306.001 where: short stacking energy: -105.893 Base-Backbone interact. energy: 5.337 local terms energy: -106.643681 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -613.174409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306145 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.000 local terms energy: -164.952963 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.897514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137630 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.731642 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.818223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.818223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113209 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.002 local terms energy: -161.049694 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -573.254750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872838 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.290 local terms energy: -142.351839 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.089 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -534.612250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314306 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -145.298 Base-Backbone interact. energy: 2.922 local terms energy: -149.807488 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -542.872804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355624 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -144.973 Base-Backbone interact. energy: 0.853 local terms energy: -153.197451 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -43.223 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -531.951602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.371550 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.379 local terms energy: -137.326291 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -501.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.374167 (E_RNA) where: Base-Base interactions energy: -365.610 where: short stacking energy: -135.141 Base-Backbone interact. energy: 0.965 local terms energy: -137.729443 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -40.454 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -494.565128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.565128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.874126 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.347 local terms energy: -137.510881 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 26.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -408.440632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.440632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.203207 (E_RNA) where: Base-Base interactions energy: -308.311 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.111 local terms energy: -104.003129 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.101098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.101098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509372 (E_RNA) where: Base-Base interactions energy: -452.468 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.000 local terms energy: -161.040599 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.484237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.484237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.545816 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.001 local terms energy: -165.756857 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -596.787829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998881 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.341 local terms energy: -166.808441 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -570.329241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371551 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.005 local terms energy: -148.828719 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.597 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -537.566610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.566610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.807490 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -143.310 Base-Backbone interact. energy: -0.291 local terms energy: -143.607530 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -520.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697613 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -138.273 Base-Backbone interact. energy: 3.309 local terms energy: -141.425353 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -522.371409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.371409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.089520 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -145.025 Base-Backbone interact. energy: 4.164 local terms energy: -132.865053 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -40.950 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -530.501718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.501718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666974 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -147.500 Base-Backbone interact. energy: 0.670 local terms energy: -134.270211 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -39.526 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -499.997993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393275 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.012 local terms energy: -133.702460 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 28.395 (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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -360.665453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.665453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.542309 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -91.673 Base-Backbone interact. energy: -1.271 local terms energy: -109.852702 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 9.877 (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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -611.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.443241 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -174.423 Base-Backbone interact. energy: -0.001 local terms energy: -162.384364 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -608.390434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733850 (E_RNA) where: Base-Base interactions energy: -443.955 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.001 local terms energy: -164.778194 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.584975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928853 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.001 local terms energy: -156.753338 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -576.962960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221202 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.634490 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.849 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: 157 Temperature: 1.100000 Total energy: -537.068277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230904 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -141.814 Base-Backbone interact. energy: -0.941 local terms energy: -141.247955 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -530.290990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311288 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.636 local terms energy: -137.778357 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -536.536475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708002 (E_RNA) where: Base-Base interactions energy: -396.427 where: short stacking energy: -146.227 Base-Backbone interact. energy: 3.906 local terms energy: -144.567258 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -542.291225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791898 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -150.687 Base-Backbone interact. energy: 0.117 local terms energy: -140.484527 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.606 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -500.749798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672506 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.631 local terms energy: -137.335437 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 26.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -384.291245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.541411 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -111.019 Base-Backbone interact. energy: 4.082 local terms energy: -106.135765 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -26.605 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -606.124039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465750 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.004 local terms energy: -160.534431 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199078 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.011 local terms energy: -166.139605 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.203912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327211 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.003 local terms energy: -149.652469 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.732826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.732826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.882397 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.004 local terms energy: -149.693586 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -535.321706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692666 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.300 local terms energy: -150.627478 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -529.551363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.551363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087180 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -151.134 Base-Backbone interact. energy: -1.020 local terms energy: -137.492999 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -518.423918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872128 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.684 local terms energy: -148.260883 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 3.448 (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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -525.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190411 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -143.106 Base-Backbone interact. energy: 0.020 local terms energy: -146.470082 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -500.857913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085114 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.001 local terms energy: -145.523801 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 28.227 (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: 158 Temperature: 1.350000 Total energy: -355.277108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.277108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.382293 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -95.003 Base-Backbone interact. energy: 5.963 local terms energy: -88.362733 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.087289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383056 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.002 local terms energy: -157.986048 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.680091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740746 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.001 local terms energy: -159.312779 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.131 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -599.339288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506684 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.005 local terms energy: -161.669509 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.939 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: 159 Temperature: 1.050000 Total energy: -582.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839158 (E_RNA) where: Base-Base interactions energy: -433.695 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.010 local terms energy: -149.134133 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.112 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -530.112534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211910 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.107 local terms energy: -144.299160 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -528.889217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430883 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -145.192 Base-Backbone interact. energy: 0.668 local terms energy: -134.984697 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -38.239 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: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.336795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.336795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.923385 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -149.204 Base-Backbone interact. energy: 0.222 local terms energy: -138.315204 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -508.110875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.110875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874342 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.003 local terms energy: -144.323127 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 24.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -508.416932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296451 (E_RNA) where: Base-Base interactions energy: -386.640 where: short stacking energy: -145.301 Base-Backbone interact. energy: 1.873 local terms energy: -124.529085 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -462.999732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.999732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.397340 (E_RNA) where: Base-Base interactions energy: -337.872 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.500 local terms energy: -130.025611 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048033 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.042 local terms energy: -169.295218 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -606.441523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506593 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.163 local terms energy: -166.983062 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.457 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.945043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261608 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.002 local terms energy: -164.478235 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.749456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880842 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -165.672 Base-Backbone interact. energy: 0.029 local terms energy: -143.180027 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -541.505632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988649 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -148.122 Base-Backbone interact. energy: 1.118 local terms energy: -138.263961 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -40.664 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -527.257643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.257643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.241064 (E_RNA) where: Base-Base interactions energy: -393.086 where: short stacking energy: -151.324 Base-Backbone interact. energy: 2.056 local terms energy: -137.210948 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -39.177 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -516.525662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985591 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.208 local terms energy: -147.384620 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 27.460 (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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -524.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769130 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -139.954 Base-Backbone interact. energy: 0.777 local terms energy: -145.869356 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -39.899 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -499.499740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322078 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -140.283 Base-Backbone interact. energy: 3.116 local terms energy: -121.860217 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -440.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.405876 (E_RNA) where: Base-Base interactions energy: -334.719 where: short stacking energy: -119.379 Base-Backbone interact. energy: 1.518 local terms energy: -112.204874 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.379322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.644377 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.000 local terms energy: -165.885679 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -601.986791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103335 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.628427 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -595.226266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.226266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405947 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.616 local terms energy: -159.038478 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -583.723118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931713 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -166.401 Base-Backbone interact. energy: 0.732 local terms energy: -157.170080 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -539.630861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197293 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -150.163 Base-Backbone interact. energy: 4.026 local terms energy: -141.586828 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -40.090 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: 161 Temperature: 1.150000 Total energy: -523.091950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.091950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626079 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -143.664 Base-Backbone interact. energy: 2.407 local terms energy: -127.067835 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -505.996609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877099 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.004 local terms energy: -145.527179 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 25.880 (S_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: 161 Temperature: 1.250000 Total energy: -523.247934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.112617 (E_RNA) where: Base-Base interactions energy: -389.506 where: short stacking energy: -142.565 Base-Backbone interact. energy: 0.618 local terms energy: -137.223987 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -509.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459910 (E_RNA) where: Base-Base interactions energy: -378.256 where: short stacking energy: -139.077 Base-Backbone interact. energy: 3.248 local terms energy: -136.720309 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -419.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.556416 (E_RNA) where: Base-Base interactions energy: -299.408 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.213 local terms energy: -125.935886 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 5.761 (S_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: 162 Temperature: 0.900000 Total energy: -617.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776378 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.000 local terms energy: -173.071201 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317796 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.967672 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254192 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.002 local terms energy: -165.364428 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -590.054597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376764 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.157 local terms energy: -157.716614 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.127 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -543.184342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625772 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -149.297 Base-Backbone interact. energy: 3.088 local terms energy: -147.093390 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.537210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.630178 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -140.391 Base-Backbone interact. energy: 1.865 local terms energy: -133.089199 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -503.423344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.423344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232455 (E_RNA) where: Base-Base interactions energy: -393.801 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.001 local terms energy: -136.430106 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 26.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -514.290095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.778664 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -142.055 Base-Backbone interact. energy: 0.201 local terms energy: -135.021974 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -504.449670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.449670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.913161 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.565 local terms energy: -118.274807 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -40.959 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -468.096498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.096498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458863 (E_RNA) where: Base-Base interactions energy: -373.106 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.713 local terms energy: -98.065126 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 2.362 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -615.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264441 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.004 local terms energy: -168.278112 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -605.286719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397388 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.257081 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.754249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911205 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.002 local terms energy: -155.267018 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -590.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842534 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.000 local terms energy: -159.693430 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.437857 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.776 local terms energy: -142.950792 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -519.590052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368037 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -140.091 Base-Backbone interact. energy: 1.576 local terms energy: -145.011328 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -505.966317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.819990 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.004 local terms energy: -146.029233 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 25.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -517.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.323820 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.285 local terms energy: -122.202012 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -499.140838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.140838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.530721 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.096 local terms energy: -130.727692 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 2.390 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -488.909071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.909071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768289 (E_RNA) where: Base-Base interactions energy: -383.387 where: short stacking energy: -140.680 Base-Backbone interact. energy: 5.959 local terms energy: -116.340733 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.319966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563806 (E_RNA) where: Base-Base interactions energy: -443.570 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.000 local terms energy: -162.993901 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942116 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.001 local terms energy: -157.347368 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.053 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -606.528478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704673 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.001 local terms energy: -158.566499 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -600.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532207 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -167.965205 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -537.626134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.626134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.154548 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.268 local terms energy: -144.940252 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 1.528 (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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -518.018689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.018689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.300225 (E_RNA) where: Base-Base interactions energy: -382.284 where: short stacking energy: -145.531 Base-Backbone interact. energy: -0.933 local terms energy: -137.082657 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.906 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: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -530.141749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.303022 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -146.340 Base-Backbone interact. energy: 1.288 local terms energy: -129.108819 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -499.910716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614500 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.001 local terms energy: -131.886524 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 25.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -505.919671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.914145 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -133.798 Base-Backbone interact. energy: 0.274 local terms energy: -132.573902 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -478.967825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868475 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.594 local terms energy: -120.974403 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 4.901 (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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -613.172461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.172461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.370183 (E_RNA) where: Base-Base interactions energy: -441.812 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -171.556967 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.628249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955825 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -166.225284 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -593.737776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.912947 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.005 local terms energy: -158.292244 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.594 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.134633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265654 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.001 local terms energy: -163.016338 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -543.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.293893 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.292 local terms energy: -136.788151 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -530.528853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.944054 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.135 local terms energy: -141.887947 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -515.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.109264 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -140.364 Base-Backbone interact. energy: 0.298 local terms energy: -119.414628 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -39.449 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: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -524.910818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.657941 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -147.443 Base-Backbone interact. energy: 0.423 local terms energy: -131.899277 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -499.765962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.465722 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.004 local terms energy: -152.320795 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 28.700 (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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -488.390688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.390688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075919 (E_RNA) where: Base-Base interactions energy: -361.689 where: short stacking energy: -134.525 Base-Backbone interact. energy: 0.595 local terms energy: -131.981697 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -603.612558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962739 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.975334 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.898 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -607.663178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897537 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.001 local terms energy: -159.156815 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.960402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198552 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.129 local terms energy: -149.969706 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -591.279812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573760 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.099687 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -559.645082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778156 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -151.866 Base-Backbone interact. energy: 2.001 local terms energy: -150.631734 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -41.638 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -534.767906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295979 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -147.049 Base-Backbone interact. energy: 0.303 local terms energy: -146.191040 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -534.142271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.142271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.550997 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -143.927 Base-Backbone interact. energy: 0.190 local terms energy: -140.199561 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -506.950086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948606 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.959 local terms energy: -122.934043 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -506.855139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.636504 (E_RNA) where: Base-Base interactions energy: -387.849 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.872 local terms energy: -119.842343 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.487374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.227789 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.007 local terms energy: -132.208732 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 32.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -607.979584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103867 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.011 local terms energy: -167.784810 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.373 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.305823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701612 (E_RNA) where: Base-Base interactions energy: -438.960 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.122 local terms energy: -163.198401 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579460 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.412711 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.801 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -555.777524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720725 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -151.612 Base-Backbone interact. energy: 1.738 local terms energy: -150.733381 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -590.886768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.218289 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.003 local terms energy: -160.510198 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -539.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317078 (E_RNA) where: Base-Base interactions energy: -403.880 where: short stacking energy: -148.229 Base-Backbone interact. energy: 1.449 local terms energy: -137.885456 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.062 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -506.165168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.165168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455125 (E_RNA) where: Base-Base interactions energy: -371.923 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.561 local terms energy: -135.971897 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -518.516268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493902 (E_RNA) where: Base-Base interactions energy: -385.646 where: short stacking energy: -143.715 Base-Backbone interact. energy: -1.778 local terms energy: -132.219621 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -488.132467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.132467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572252 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -135.313 Base-Backbone interact. energy: 0.946 local terms energy: -123.936701 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -485.815635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.835764 (E_RNA) where: Base-Base interactions energy: -372.435 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.001 local terms energy: -139.400627 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 26.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.766723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850830 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.002 local terms energy: -166.334054 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.345053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633426 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -163.161830 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -557.570704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337264 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -157.639 Base-Backbone interact. energy: 3.296 local terms energy: -149.712507 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -598.699055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902977 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.281 local terms energy: -163.507633 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -585.058379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380916 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.001 local terms energy: -153.360815 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.531 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -530.823207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.401730 (E_RNA) where: Base-Base interactions energy: -394.169 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.456 local terms energy: -136.776598 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.881 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -516.913872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.248283 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.353 local terms energy: -134.204185 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -490.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995498 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -138.463 Base-Backbone interact. energy: 0.928 local terms energy: -123.415843 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -511.751978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971209 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -133.909 Base-Backbone interact. energy: 0.332 local terms energy: -144.002701 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -485.578628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.578628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.693439 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.006 local terms energy: -126.655031 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -611.560730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.560730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764983 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.001 local terms energy: -170.267654 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -52.995 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -610.721542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.721542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.916378 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.042 local terms energy: -166.453915 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -548.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006821 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.493 local terms energy: -140.443618 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -590.092755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.092755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466015 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -157.822321 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -575.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436282 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.000 local terms energy: -150.271403 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -541.356116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.356116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440819 (E_RNA) where: Base-Base interactions energy: -409.127 where: short stacking energy: -148.295 Base-Backbone interact. energy: 4.116 local terms energy: -136.430398 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -39.786 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -512.218295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624821 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -137.337 Base-Backbone interact. energy: -1.275 local terms energy: -127.454448 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.023726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.023726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.584615 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.761 local terms energy: -134.450902 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -492.942002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694994 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -139.544 Base-Backbone interact. energy: -2.540 local terms energy: -128.371707 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -491.266418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.266418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.558782 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.044 local terms energy: -146.440953 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 28.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -615.387362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.539673 (E_RNA) where: Base-Base interactions energy: -449.796 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.003 local terms energy: -165.740734 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -611.894578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.523233 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.013 local terms energy: -167.738691 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.913 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -606.314858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583537 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.592919 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.648 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: 170 Temperature: 1.050000 Total energy: -548.317109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913259 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.842 local terms energy: -148.291178 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -579.188365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392936 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.042 local terms energy: -148.009232 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.462 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -531.249474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.249474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758165 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.142 local terms energy: -140.197512 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -41.766 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -530.345819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.345819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.230598 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.419 local terms energy: -140.610949 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -39.234 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -499.021540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364677 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -136.153 Base-Backbone interact. energy: -0.960 local terms energy: -115.738060 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.271 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -497.125756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.158036 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.303 local terms energy: -147.763167 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 28.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -500.115134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.115134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675786 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.449 local terms energy: -133.234789 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -615.071682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.071682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205520 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.006 local terms energy: -170.526161 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -52.441 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -595.511570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798462 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.006 local terms energy: -161.522419 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.984853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171452 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.007 local terms energy: -156.389197 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.608448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651123 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.124 local terms energy: -149.421105 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476218 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -153.336 Base-Backbone interact. energy: 1.102 local terms energy: -140.272065 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.063 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: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -540.292292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757719 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -146.733 Base-Backbone interact. energy: 0.986 local terms energy: -141.618788 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -516.494096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.586663 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.404 local terms energy: -143.076780 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -526.919644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.316218 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.001 local terms energy: -149.633315 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 26.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -508.807536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.807536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.668070 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.367 local terms energy: -132.082548 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -482.362488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.362488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873875 (E_RNA) where: Base-Base interactions energy: -351.669 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.550 local terms energy: -132.655041 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -617.735141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.735141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961856 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.002 local terms energy: -174.216613 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.507 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.153590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457870 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.009 local terms energy: -159.450216 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -49.916 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.121461 (E_RNA) where: Base-Base interactions energy: -436.844 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.165 local terms energy: -157.112597 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -589.265440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313192 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.124 local terms energy: -154.527912 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -50.119 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: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -551.876261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405428 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.321 local terms energy: -150.130733 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -543.877522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218839 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -149.587 Base-Backbone interact. energy: 2.838 local terms energy: -143.889566 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -521.602456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225012 (E_RNA) where: Base-Base interactions energy: -397.368 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.014 local terms energy: -150.842859 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 26.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -497.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012429 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -137.485 Base-Backbone interact. energy: 8.355 local terms energy: -138.692136 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -521.031122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308818 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -139.194 Base-Backbone interact. energy: 0.578 local terms energy: -127.976375 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -38.520 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -511.958321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603642 (E_RNA) where: Base-Base interactions energy: -367.767 where: short stacking energy: -134.907 Base-Backbone interact. energy: -0.469 local terms energy: -144.599269 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -613.370939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.370939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.427936 (E_RNA) where: Base-Base interactions energy: -454.129 where: short stacking energy: -180.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.298512 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.423 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: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.098443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524925 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.074311 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.606203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766547 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.001 local terms energy: -168.667918 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.879723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031447 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.003 local terms energy: -157.095239 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -544.669934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.053909 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -162.001 Base-Backbone interact. energy: 0.616 local terms energy: -133.659255 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -41.371 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -522.520703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.520703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203419 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -151.346711 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 27.683 (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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -521.699604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.699604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203228 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -147.581 Base-Backbone interact. energy: 1.699 local terms energy: -134.200221 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.355 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -508.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.820442 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -137.768 Base-Backbone interact. energy: 0.683 local terms energy: -129.214024 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -508.752824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.637093 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -140.701 Base-Backbone interact. energy: -1.380 local terms energy: -129.629850 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.743 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -500.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.427533 (E_RNA) where: Base-Base interactions energy: -379.644 where: short stacking energy: -143.324 Base-Backbone interact. energy: 5.489 local terms energy: -128.571559 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 1.630 (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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.871888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.871888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097006 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.000 local terms energy: -159.842396 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -605.790787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918261 (E_RNA) where: Base-Base interactions energy: -438.560 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.000 local terms energy: -167.358108 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.642 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -607.649865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.649865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832619 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -174.254 Base-Backbone interact. energy: -0.002 local terms energy: -167.810100 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -592.721880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260111 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.004 local terms energy: -151.824876 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -548.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804632 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -151.449 Base-Backbone interact. energy: 0.785 local terms energy: -139.751322 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -529.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450821 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.005 local terms energy: -153.526325 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 25.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -520.894322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.894322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003365 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -137.397 Base-Backbone interact. energy: -1.727 local terms energy: -130.304638 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -517.027971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250275 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -148.223 Base-Backbone interact. energy: -1.277 local terms energy: -112.505747 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -506.071336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.682489 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.595 local terms energy: -126.248376 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -477.360495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.460869 (E_RNA) where: Base-Base interactions energy: -359.304 where: short stacking energy: -133.697 Base-Backbone interact. energy: -1.057 local terms energy: -118.596709 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -9.286 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -617.335184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.335184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.617632 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.006 local terms energy: -173.507826 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.209 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -607.550602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.550602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814663 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.002 local terms energy: -165.710929 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.471 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -600.156359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.317263 (E_RNA) where: Base-Base interactions energy: -435.901 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.239 local terms energy: -164.177100 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -597.295731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482776 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.849694 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.366 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: 175 Temperature: 1.100000 Total energy: -544.155168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550643 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.422 local terms energy: -139.834018 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -40.178 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -524.698291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047524 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -144.290 Base-Backbone interact. energy: 0.609 local terms energy: -140.623942 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -520.374216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.374216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.104988 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.415 local terms energy: -146.893816 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 26.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -515.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.324913 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.264 local terms energy: -137.992231 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.614 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: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -497.161607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.161607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.822639 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -129.907 Base-Backbone interact. energy: -0.910 local terms energy: -117.950096 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -482.765992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.859064 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.735 local terms energy: -126.186351 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091140 (E_RNA) where: Base-Base interactions energy: -450.055 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.001 local terms energy: -162.093378 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -601.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126788 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.295 local terms energy: -164.226456 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -595.594162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764623 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.000 local terms energy: -162.529990 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.651353 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.139352 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -547.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.874593 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -153.873 Base-Backbone interact. energy: 1.118 local terms energy: -148.173775 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -528.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.879930 (E_RNA) where: Base-Base interactions energy: -394.846 where: short stacking energy: -145.889 Base-Backbone interact. energy: -1.029 local terms energy: -133.520302 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -526.685162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316915 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.001 local terms energy: -153.128115 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 27.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -503.327190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.327190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882447 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.469 local terms energy: -137.770248 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -521.703978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147754 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.676 local terms energy: -133.791043 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -456.601139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.601139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.408788 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.430 local terms energy: -126.549446 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.878018 (E_RNA) where: Base-Base interactions energy: -446.163 where: short stacking energy: -175.713 Base-Backbone interact. energy: -0.003 local terms energy: -163.712284 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.788276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.796686 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.472195 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -596.502923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594743 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.001 local terms energy: -151.010310 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.663 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: 177 Temperature: 1.050000 Total energy: -605.070813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162999 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.001 local terms energy: -160.437861 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.275 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.566612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.566612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060660 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.138 local terms energy: -145.998279 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -520.110183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.110183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877363 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -141.396 Base-Backbone interact. energy: 1.237 local terms energy: -145.202454 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -509.033296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.033296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976221 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.124 local terms energy: -144.283279 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 24.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -496.691892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.691892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.247763 (E_RNA) where: Base-Base interactions energy: -370.479 where: short stacking energy: -134.032 Base-Backbone interact. energy: -0.443 local terms energy: -126.660246 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -498.877339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.877339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.110851 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.434 local terms energy: -133.472850 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -486.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742068 (E_RNA) where: Base-Base interactions energy: -358.743 where: short stacking energy: -133.070 Base-Backbone interact. energy: 0.298 local terms energy: -132.297194 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.035561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179580 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.001 local terms energy: -169.548568 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -50.023 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: 178 Temperature: 0.950000 Total energy: -602.875311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058028 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.001 local terms energy: -162.997126 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.892424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207487 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.240 local terms energy: -153.450223 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -46.113 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: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -588.354375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495657 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.045 local terms energy: -153.946991 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.895 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -535.463000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.074967 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -146.159 Base-Backbone interact. energy: 2.134 local terms energy: -142.707946 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -542.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501695 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -157.270 Base-Backbone interact. energy: -2.291 local terms energy: -143.314710 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -514.298618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387173 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.006 local terms energy: -149.647116 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 27.089 (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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -505.957421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989597 (E_RNA) where: Base-Base interactions energy: -361.059 where: short stacking energy: -137.406 Base-Backbone interact. energy: 1.050 local terms energy: -149.877272 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -497.063710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.482033 (E_RNA) where: Base-Base interactions energy: -379.740 where: short stacking energy: -132.097 Base-Backbone interact. energy: -0.660 local terms energy: -117.081836 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -34.870 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -490.951431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620401 (E_RNA) where: Base-Base interactions energy: -365.136 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.378 local terms energy: -127.106657 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.469698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.649015 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.001 local terms energy: -167.947451 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -612.533736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.533736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.976997 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.000 local terms energy: -167.524864 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -52.608 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -600.122469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231813 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.000 local terms energy: -159.474949 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.646 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -592.113622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354157 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.391580 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.798 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.465523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.276544 (E_RNA) where: Base-Base interactions energy: -396.054 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.648 local terms energy: -145.574157 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -518.358726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.794929 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.143 local terms energy: -148.733650 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 28.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -529.363688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.363688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.245398 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -146.617 Base-Backbone interact. energy: 1.498 local terms energy: -141.156391 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.383 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.240738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061493 (E_RNA) where: Base-Base interactions energy: -372.902 where: short stacking energy: -133.165 Base-Backbone interact. energy: -1.920 local terms energy: -135.238881 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -509.703091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.703091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.956744 (E_RNA) where: Base-Base interactions energy: -379.613 where: short stacking energy: -140.316 Base-Backbone interact. energy: 1.210 local terms energy: -132.553018 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -489.206804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.206804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.734424 (E_RNA) where: Base-Base interactions energy: -361.783 where: short stacking energy: -131.802 Base-Backbone interact. energy: 0.822 local terms energy: -128.772970 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.334 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -615.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549652 (E_RNA) where: Base-Base interactions energy: -442.975 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.289 local terms energy: -172.285942 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.423402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654351 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.123 local terms energy: -163.205688 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.871 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: 180 Temperature: 1.000000 Total energy: -591.577171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833160 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.921029 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -47.742 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.219483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408219 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.419339 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -524.514706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.514706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494242 (E_RNA) where: Base-Base interactions energy: -408.670 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.574 local terms energy: -143.249897 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 27.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -530.743175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.998863 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.303 local terms energy: -144.756218 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -521.675551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.675551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331124 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.995 local terms energy: -139.414878 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -508.276504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905960 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -132.429 Base-Backbone interact. energy: 2.323 local terms energy: -128.834893 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -495.291730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.291730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.972598 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -134.408 Base-Backbone interact. energy: 0.251 local terms energy: -130.376279 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -489.150208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.150208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744192 (E_RNA) where: Base-Base interactions energy: -370.613 where: short stacking energy: -134.269 Base-Backbone interact. energy: 0.121 local terms energy: -119.252912 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -39.608 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -612.558228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.797394 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -174.560 Base-Backbone interact. energy: -0.001 local terms energy: -164.018093 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -604.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514549 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.000 local terms energy: -154.643643 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -596.208426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.517574 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.000 local terms energy: -156.444781 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -593.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918223 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.003 local terms energy: -161.156888 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -534.742568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.742568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707435 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.160 local terms energy: -150.353866 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 29.965 (S_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: 181 Temperature: 1.150000 Total energy: -523.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404392 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -143.709 Base-Backbone interact. energy: 2.982 local terms energy: -149.596465 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795744 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -151.127 Base-Backbone interact. energy: 2.976 local terms energy: -130.817134 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -517.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.990733 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.380 local terms energy: -130.210602 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -512.181107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.181107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.049735 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -142.700 Base-Backbone interact. energy: 5.075 local terms energy: -133.671764 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -37.393 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: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -486.368444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.090976 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -138.476 Base-Backbone interact. energy: 0.738 local terms energy: -109.763179 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -37.675 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.797732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.797732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884039 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.588 local terms energy: -170.963464 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.538 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -609.202245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.409536 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.156 local terms energy: -168.876281 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -52.145 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304842 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.014 local terms energy: -158.735791 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -594.323907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968490 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -166.854075 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -528.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490562 (E_RNA) where: Base-Base interactions energy: -403.061 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.259 local terms energy: -150.170990 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 25.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -529.933814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.581800 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.312 local terms energy: -143.406779 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -500.501442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.501442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891397 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -132.997 Base-Backbone interact. energy: 2.401 local terms energy: -136.373326 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -502.219074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256856 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -134.295 Base-Backbone interact. energy: 1.059 local terms energy: -123.537242 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -505.635711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.635711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.268373 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -138.172 Base-Backbone interact. energy: 3.040 local terms energy: -133.891393 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086896 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -137.052 Base-Backbone interact. energy: 2.693 local terms energy: -120.982461 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.635538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.837717 (E_RNA) where: Base-Base interactions energy: -449.268 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.001 local terms energy: -158.569092 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.580608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882860 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.007 local terms energy: -165.184165 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -604.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745729 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.001 local terms energy: -162.942959 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.650022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902132 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.000 local terms energy: -154.784101 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -543.300976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420897 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -173.010 Base-Backbone interact. energy: -0.002 local terms energy: -156.702436 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 28.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -532.347560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.347560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480975 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -144.544 Base-Backbone interact. energy: 1.701 local terms energy: -137.314385 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.863 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -521.445874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934193 (E_RNA) where: Base-Base interactions energy: -391.364 where: short stacking energy: -145.964 Base-Backbone interact. energy: -1.376 local terms energy: -129.194403 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -38.475 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -515.490437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.490437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.144060 (E_RNA) where: Base-Base interactions energy: -376.265 where: short stacking energy: -138.044 Base-Backbone interact. energy: 0.791 local terms energy: -142.597168 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -485.722880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565141 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.135 local terms energy: -122.567674 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -471.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289681 (E_RNA) where: Base-Base interactions energy: -359.587 where: short stacking energy: -140.650 Base-Backbone interact. energy: 5.420 local terms energy: -119.122937 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.701439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.701439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924351 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -175.199 Base-Backbone interact. energy: -0.412 local terms energy: -166.021960 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -605.850657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.850657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.973141 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.000 local terms energy: -161.145019 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -597.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803655 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.002 local terms energy: -170.493339 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -587.104673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.104673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494089 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.001 local terms energy: -151.237191 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.834 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -537.933461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039259 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -151.550 Base-Backbone interact. energy: 0.942 local terms energy: -140.908540 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -531.560651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.560651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.345309 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.008 local terms energy: -149.997996 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 26.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -524.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606452 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -142.289 Base-Backbone interact. energy: 0.333 local terms energy: -142.755062 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -518.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280073 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -144.997 Base-Backbone interact. energy: 6.068 local terms energy: -134.707469 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -481.156019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.156019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473677 (E_RNA) where: Base-Base interactions energy: -365.248 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.576 local terms energy: -117.801899 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -498.531341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007640 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.037 local terms energy: -128.360898 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -616.322304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.322304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.522671 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -169.460582 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.170 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -601.739355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061489 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.004 local terms energy: -169.276463 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.650952 (E_RNA) where: Base-Base interactions energy: -437.053 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.124 local terms energy: -159.473472 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -552.216221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594342 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -151.049 Base-Backbone interact. energy: 0.398 local terms energy: -148.460881 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.699902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253409 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.099 local terms energy: -153.471038 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -526.850123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.850123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174191 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.005 local terms energy: -156.695017 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 27.324 (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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -511.691558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.691558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017083 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -139.575 Base-Backbone interact. energy: -1.989 local terms energy: -140.151000 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 7.326 (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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -490.921904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.404335 (E_RNA) where: Base-Base interactions energy: -368.095 where: short stacking energy: -136.122 Base-Backbone interact. energy: 3.332 local terms energy: -126.641339 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -500.899255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.586771 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -135.535 Base-Backbone interact. energy: 3.946 local terms energy: -135.045227 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.688 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -491.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.637873 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -131.647 Base-Backbone interact. energy: -1.169 local terms energy: -147.592640 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -612.884796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.884796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051257 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.001 local terms energy: -170.542191 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -50.227 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: 186 Temperature: 0.950000 Total energy: -600.975745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333572 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.003 local terms energy: -168.666765 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.316 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747223 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.146369 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.603 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: 186 Temperature: 1.050000 Total energy: -548.450996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873598 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.541 local terms energy: -151.294735 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -525.990313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165574 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.004 local terms energy: -157.649496 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 27.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -572.035004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366352 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.002 local terms energy: -153.569594 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -529.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556808 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.002 local terms energy: -136.122889 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -509.262764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.262764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.860385 (E_RNA) where: Base-Base interactions energy: -380.448 where: short stacking energy: -135.468 Base-Backbone interact. energy: 2.248 local terms energy: -131.659809 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.286 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: 186 Temperature: 1.300000 Total energy: -508.757656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473884 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -136.385 Base-Backbone interact. energy: -0.278 local terms energy: -129.043766 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.609 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -512.717256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346099 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.434 local terms energy: -133.611679 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.869091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098263 (E_RNA) where: Base-Base interactions energy: -450.964 where: short stacking energy: -178.485 Base-Backbone interact. energy: -0.166 local terms energy: -158.968207 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.990 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -617.687963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.687963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742273 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.002 local terms energy: -171.889171 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.323 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.206255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.206255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323473 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -166.599611 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -543.638019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881179 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -150.649 Base-Backbone interact. energy: 0.822 local terms energy: -140.230364 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -43.484 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -523.075922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168573 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.001 local terms energy: -155.508829 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 27.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -573.633658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786510 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.004 local terms energy: -148.579378 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.682 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: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -532.096249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551914 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -146.485 Base-Backbone interact. energy: 0.696 local terms energy: -145.090606 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -536.225536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.623453 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.019 local terms energy: -137.934938 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.997 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: 187 Temperature: 1.300000 Total energy: -511.563907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085183 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.034 local terms energy: -131.787426 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -40.475 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -492.235805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.802638 (E_RNA) where: Base-Base interactions energy: -358.467 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.555 local terms energy: -136.862775 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960518 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.001 local terms energy: -174.228239 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -607.546084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579288 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.000 local terms energy: -160.370168 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -594.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159463 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.002 local terms energy: -158.242113 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -552.206018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665096 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.152 local terms energy: -143.370976 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255816 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -147.532676 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -521.485892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.839389 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.005 local terms energy: -147.250541 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 25.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -545.331629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734190 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -148.723 Base-Backbone interact. energy: 0.425 local terms energy: -142.974606 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -41.740 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -503.638544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025687 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -136.573 Base-Backbone interact. energy: 1.280 local terms energy: -135.906090 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -488.810531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.810531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.856954 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -141.690 Base-Backbone interact. energy: 2.866 local terms energy: -120.882728 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -484.529524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.529524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.218803 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.154 local terms energy: -126.094474 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -41.666 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -604.023778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129850 (E_RNA) where: Base-Base interactions energy: -441.971 where: short stacking energy: -172.262 Base-Backbone interact. energy: 0.222 local terms energy: -162.758988 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -597.449789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.449789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817025 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.583 local terms energy: -156.701962 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.640524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938579 (E_RNA) where: Base-Base interactions energy: -437.407 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.006 local terms energy: -164.525327 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.827 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -580.181803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409133 (E_RNA) where: Base-Base interactions energy: -432.439 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.004 local terms energy: -147.965343 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -536.264254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.155195 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -146.801 Base-Backbone interact. energy: 0.083 local terms energy: -137.880293 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.483667 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -157.022 Base-Backbone interact. energy: 0.343 local terms energy: -146.118896 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.978 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -512.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.236693 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.167 local terms energy: -159.411305 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 24.953 (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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -511.492635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.492635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881555 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.217 local terms energy: -119.416413 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -34.376 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -486.910159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125418 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.754 local terms energy: -114.439783 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.996 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -520.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.763331 (E_RNA) where: Base-Base interactions energy: -385.020 where: short stacking energy: -144.959 Base-Backbone interact. energy: 1.636 local terms energy: -137.379728 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -41.409 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -606.350254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.579954 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.002 local terms energy: -166.157972 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -606.884335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.884335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.166950 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.818208 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.283 (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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.059391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190152 (E_RNA) where: Base-Base interactions energy: -426.901 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.004 local terms energy: -163.285367 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -586.275366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405241 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.291 local terms energy: -155.094263 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -541.101618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844135 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.030 local terms energy: -138.476714 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -538.323716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.530238 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.023 local terms energy: -142.386793 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -512.506251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958036 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.004 local terms energy: -151.944456 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 25.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -511.314274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520878 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -142.847 Base-Backbone interact. energy: 0.680 local terms energy: -136.964688 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -514.916450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.916450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.442489 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -137.951 Base-Backbone interact. energy: 1.303 local terms energy: -134.679562 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -37.466 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -471.173849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.173849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.343014 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -137.355 Base-Backbone interact. energy: 2.083 local terms energy: -110.888037 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -603.105760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.105760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211474 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.001 local terms energy: -163.043982 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -603.621866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.621866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761216 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.000 local terms energy: -170.093409 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -600.804857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862295 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.884716 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -556.931484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585876 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.098 local terms energy: -148.563073 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -42.886 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454556 (E_RNA) where: Base-Base interactions energy: -425.551 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -149.902564 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -516.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861188 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -154.475471 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 27.099 (S_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: -521.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438507 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -143.634 Base-Backbone interact. energy: 2.674 local terms energy: -133.151853 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.848 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -506.728137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616557 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -138.662 Base-Backbone interact. energy: 0.428 local terms energy: -130.573608 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -38.272 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: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -499.323275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.323275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897814 (E_RNA) where: Base-Base interactions energy: -375.865 where: short stacking energy: -138.442 Base-Backbone interact. energy: 1.469 local terms energy: -125.501615 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -37.783 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -465.053709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.053709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.869071 (E_RNA) where: Base-Base interactions energy: -347.125 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.117 local terms energy: -119.626958 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.869202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.869202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477117 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.239 local terms energy: -171.324787 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -597.013173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572278 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -164.538390 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.309420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496182 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.124 local terms energy: -161.402105 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -545.623899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.936035 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.169 local terms energy: -140.110293 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.631123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130742 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.021 local terms energy: -156.424390 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.955 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -528.749314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894628 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.001 local terms energy: -154.912878 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 26.145 (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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -532.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303398 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -146.068 Base-Backbone interact. energy: 1.239 local terms energy: -139.332481 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -517.587864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609679 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -138.797 Base-Backbone interact. energy: 3.483 local terms energy: -139.603976 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -487.405377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881717 (E_RNA) where: Base-Base interactions energy: -358.438 where: short stacking energy: -132.648 Base-Backbone interact. energy: 1.919 local terms energy: -132.361968 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.476 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -489.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.443689 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.851 local terms energy: -102.943414 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.457210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936288 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.007 local terms energy: -163.490192 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.199 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195068 (E_RNA) where: Base-Base interactions energy: -445.620 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.003 local terms energy: -153.572341 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.744 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -601.823099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.823099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891119 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.010 local terms energy: -162.863305 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -581.555956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645168 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.005 local terms energy: -154.657188 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -546.584427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039098 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -152.755 Base-Backbone interact. energy: 1.389 local terms energy: -145.761373 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -548.425871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.425871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868359 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -147.700 Base-Backbone interact. energy: 1.423 local terms energy: -146.282564 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.335 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -511.191048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.840906 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.003 local terms energy: -142.171151 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 27.650 (S_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: 193 Temperature: 1.250000 Total energy: -513.606723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.606723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004217 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -133.604 Base-Backbone interact. energy: -0.210 local terms energy: -136.864084 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -483.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.816914 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -130.893 Base-Backbone interact. energy: 1.775 local terms energy: -126.445734 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 3.496 (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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -500.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432311 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -135.795 Base-Backbone interact. energy: 0.702 local terms energy: -133.540885 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -604.590199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701013 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -165.822398 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.178453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390100 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.016 local terms energy: -158.751233 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.051622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443062 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.006 local terms energy: -170.137961 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -595.375715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506452 (E_RNA) where: Base-Base interactions energy: -445.706 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.002 local terms energy: -149.797873 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -550.716934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135368 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -153.274 Base-Backbone interact. energy: 2.714 local terms energy: -147.206149 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -40.215 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: 194 Temperature: 1.150000 Total energy: -553.500459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.500459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207550 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -158.628 Base-Backbone interact. energy: 1.333 local terms energy: -142.625518 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -516.240608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.240608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557161 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.721 local terms energy: -132.623126 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -491.769964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.769964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098419 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.231 local terms energy: -140.955778 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 28.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -498.933621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556899 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -146.477 Base-Backbone interact. energy: 1.867 local terms energy: -126.885436 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -478.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278916 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -125.725 Base-Backbone interact. energy: -0.123 local terms energy: -131.161245 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -612.816990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.987312 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -165.543785 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.762885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952431 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -175.409 Base-Backbone interact. energy: -0.006 local terms energy: -167.795918 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -592.893164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.893164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092903 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.012 local terms energy: -165.164021 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.892 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -589.735879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.735879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911701 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.006 local terms energy: -159.855095 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -557.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738340 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.322 local terms energy: -142.135308 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -524.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823250 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -141.864 Base-Backbone interact. energy: 0.965 local terms energy: -136.740375 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -541.171601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.689073 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.080 local terms energy: -137.606864 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -496.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502445 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -139.022 Base-Backbone interact. energy: 1.096 local terms energy: -123.902619 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -482.690258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.690258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421647 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.002 local terms energy: -129.594125 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 27.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -491.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815673 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.248 local terms energy: -127.664135 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.191751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303305 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.002 local terms energy: -167.858281 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -52.568 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -607.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091655 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.001 local terms energy: -167.747316 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -49.107 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -598.198779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.198779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578412 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -156.167209 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -580.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.021841 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.003 local terms energy: -140.990759 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -561.594349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249489 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.219 local terms energy: -148.142543 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.490 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -546.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005494 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -141.241 Base-Backbone interact. energy: 0.506 local terms energy: -145.017445 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -537.531879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741259 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -153.241 Base-Backbone interact. energy: 0.509 local terms energy: -127.858075 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -490.425671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057530 (E_RNA) where: Base-Base interactions energy: -377.753 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.067 local terms energy: -113.237800 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -486.147253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.422487 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -136.865 Base-Backbone interact. energy: 3.507 local terms energy: -133.611137 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -477.493904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.493904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.438307 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.001 local terms energy: -135.503954 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 27.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.777386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018543 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.006 local terms energy: -164.912069 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -51.129 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -603.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362675 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.003 local terms energy: -163.575386 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -609.510965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.685160 (E_RNA) where: Base-Base interactions energy: -440.975 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.531 local terms energy: -168.179221 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -563.609261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091601 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.341 local terms energy: -153.841455 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -573.920864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390528 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.002 local terms energy: -144.205401 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -532.629291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.629291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.941855 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.225 local terms energy: -137.448709 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -518.363680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.363680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.579476 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -146.794 Base-Backbone interact. energy: 3.204 local terms energy: -131.989800 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -518.439480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.439480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.988744 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -149.104 Base-Backbone interact. energy: 0.426 local terms energy: -129.559960 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -502.518115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.466217 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -142.073 Base-Backbone interact. energy: 3.624 local terms energy: -141.289246 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 3.948 (S_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: 197 Temperature: 1.350000 Total energy: -470.332668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.332668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232439 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -149.412 Base-Backbone interact. energy: 0.525 local terms energy: -115.005966 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 25.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -611.805071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993213 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.124 local terms energy: -168.850814 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.857 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: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -602.736859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071326 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.000 local terms energy: -162.821209 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.752174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371188 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.679997 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.447 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -551.570447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039795 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -152.798 Base-Backbone interact. energy: 0.057 local terms energy: -142.432345 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -43.412 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -572.613516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182040 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.003 local terms energy: -145.634135 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -548.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981976 (E_RNA) where: Base-Base interactions energy: -405.880 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.192 local terms energy: -142.909705 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -41.537 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -520.739879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466338 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.037 local terms energy: -130.171798 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -503.721740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.339739 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -142.805 Base-Backbone interact. energy: 3.707 local terms energy: -141.660433 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -496.871886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.871886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275158 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.002 local terms energy: -138.809022 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 26.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -496.911950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932007 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -134.289 Base-Backbone interact. energy: 5.048 local terms energy: -126.305656 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.156310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221809 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.239 local terms energy: -164.244745 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.197 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.338929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.338929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720048 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.002 local terms energy: -163.281929 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.143 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -591.222989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338263 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.286 local terms energy: -154.257800 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.754066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029533 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.004 local terms energy: -152.236524 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -551.673839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.825800 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.066 local terms energy: -135.271703 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -43.543 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -535.500661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746927 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.312 local terms energy: -134.238854 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -523.869276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.869276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.348022 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.119 local terms energy: -135.751509 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -42.902 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -515.133102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875351 (E_RNA) where: Base-Base interactions energy: -401.461 where: short stacking energy: -156.948 Base-Backbone interact. energy: -0.003 local terms energy: -140.410530 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 26.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -492.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.369597 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -140.956 Base-Backbone interact. energy: 1.524 local terms energy: -118.493878 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -487.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.845819 (E_RNA) where: Base-Base interactions energy: -356.669 where: short stacking energy: -127.778 Base-Backbone interact. energy: -0.482 local terms energy: -133.695376 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.743486 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.001 local terms energy: -169.919909 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -603.045882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289278 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.003 local terms energy: -155.117631 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -51.289 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -590.032555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356320 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.005 local terms energy: -158.733793 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.530 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: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -579.067920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237926 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.002 local terms energy: -160.383697 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.799 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -552.981368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.981368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119099 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -156.731 Base-Backbone interact. energy: 0.539 local terms energy: -136.501671 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -42.061 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.545223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.545223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736899 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.145 local terms energy: -133.923537 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -540.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452936 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -146.903 Base-Backbone interact. energy: 1.466 local terms energy: -147.303811 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -45.317 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -492.192388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912451 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.087 local terms energy: -145.506372 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 29.720 (S_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: 200 Temperature: 1.300000 Total energy: -494.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.294382 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -140.512 Base-Backbone interact. energy: -1.742 local terms energy: -108.038167 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -465.704190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.704190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.796733 (E_RNA) where: Base-Base interactions energy: -344.571 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.841 local terms energy: -123.384748 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.015121 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.041 local terms energy: -162.505926 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.587 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.429551 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.002 local terms energy: -162.579329 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -52.698 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -584.475767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149705 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.002 local terms energy: -159.407772 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -575.786620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924759 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.181 local terms energy: -151.151795 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.684 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -556.682667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842968 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.123 local terms energy: -142.159408 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -554.416582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.019377 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -158.790 Base-Backbone interact. energy: 0.989 local terms energy: -146.436652 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -523.480909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.749043 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.062 local terms energy: -131.765197 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -506.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.437149 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -143.479 Base-Backbone interact. energy: -1.079 local terms energy: -133.192504 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 2.412 (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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -461.933889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.933889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.153021 (E_RNA) where: Base-Base interactions energy: -348.960 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.001 local terms energy: -139.191999 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 26.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -482.202927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193061 (E_RNA) where: Base-Base interactions energy: -367.184 where: short stacking energy: -132.982 Base-Backbone interact. energy: 1.025 local terms energy: -118.033670 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 1.990 (S_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: 202 Temperature: 0.900000 Total energy: -617.059841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.059841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395580 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.005 local terms energy: -170.953659 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202369 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.269762 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.576460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062202 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.047 local terms energy: -161.246339 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -51.361 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916909 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.013 local terms energy: -142.655962 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -553.181724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337091 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.111 local terms energy: -144.145696 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.273 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -545.049698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348555 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.142 local terms energy: -142.101889 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -523.451791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.371835 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -150.268 Base-Backbone interact. energy: -1.116 local terms energy: -130.751732 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -530.591463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.591463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855747 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.419 local terms energy: -131.962581 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -500.753552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.753552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317791 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.293 local terms energy: -131.290097 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -471.490588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431204 (E_RNA) where: Base-Base interactions energy: -358.548 where: short stacking energy: -133.987 Base-Backbone interact. energy: 0.223 local terms energy: -143.553456 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 29.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.814346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969317 (E_RNA) where: Base-Base interactions energy: -449.628 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.339641 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.374129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447380 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -172.969 Base-Backbone interact. energy: 0.490 local terms energy: -155.364555 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.850 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.335446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411346 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.012 local terms energy: -155.931604 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -583.345385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808974 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.004 local terms energy: -149.651020 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -565.782557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006798 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -153.355 Base-Backbone interact. energy: 3.296 local terms energy: -151.069586 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.223 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -563.771934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.771934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243696 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.180 local terms energy: -142.429668 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -43.226 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: 203 Temperature: 1.200000 Total energy: -519.909647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316002 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -148.037 Base-Backbone interact. energy: 0.824 local terms energy: -132.014643 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -41.506 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -497.210274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.568040 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -125.777 Base-Backbone interact. energy: 1.482 local terms energy: -133.722583 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -523.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707592 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -145.749 Base-Backbone interact. energy: -0.178 local terms energy: -134.369103 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -472.952224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.952224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.499131 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.634 local terms energy: -129.619041 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 30.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -608.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.208340 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.013 local terms energy: -163.110753 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -614.151772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.151772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.303244 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.002 local terms energy: -164.803058 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.755 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.786763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.786763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053773 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.000 local terms energy: -150.552838 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -585.875766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120727 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.630672 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.813084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411000 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.127 local terms energy: -136.910376 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -43.154 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -560.564157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692087 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.064 local terms energy: -154.509917 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.049 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -504.870473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.870473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.706834 (E_RNA) where: Base-Base interactions energy: -368.326 where: short stacking energy: -134.100 Base-Backbone interact. energy: 0.167 local terms energy: -140.548015 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 3.836 (S_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: 204 Temperature: 1.250000 Total energy: -508.659634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.059761 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -136.276 Base-Backbone interact. energy: 3.176 local terms energy: -129.559329 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -524.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602043 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.362 local terms energy: -139.115286 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -466.552598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.552598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798979 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.107 local terms energy: -124.082923 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 22.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -607.055595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301515 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.003 local terms energy: -164.189711 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.502997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.857561 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.002 local terms energy: -161.831781 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.193278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362721 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.002 local terms energy: -153.859880 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -592.326303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543924 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.044 local terms energy: -162.591420 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.987 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.422323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936515 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.089 local terms energy: -149.799885 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -557.202232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.583694 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.167 local terms energy: -143.827318 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.673509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028155 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -136.314 Base-Backbone interact. energy: 2.549 local terms energy: -137.235901 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -533.525860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286259 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.242 local terms energy: -155.889882 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -489.787433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.204458 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -133.770 Base-Backbone interact. energy: 0.794 local terms energy: -124.725774 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -479.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996666 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.072 local terms energy: -130.679003 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 20.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -612.022242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285476 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.001 local terms energy: -169.589100 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -598.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730822 (E_RNA) where: Base-Base interactions energy: -439.887 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.039 local terms energy: -158.805197 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.558289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202249 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.165 local terms energy: -160.188770 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -586.048026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268408 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.460235 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -559.199532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385795 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -156.617 Base-Backbone interact. energy: 0.271 local terms energy: -143.765929 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -41.700 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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -555.958708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078211 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.162 local terms energy: -144.318333 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -566.288450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544900 (E_RNA) where: Base-Base interactions energy: -424.611 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.006 local terms energy: -141.927641 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -489.023076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.023076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.966533 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.380 local terms energy: -130.445009 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -508.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.509638 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.840 local terms energy: -134.056949 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -466.233152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.233152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.393506 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.150 local terms energy: -130.300172 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 26.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -613.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231636 (E_RNA) where: Base-Base interactions energy: -456.180 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.002 local terms energy: -157.049253 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.921 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215947 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.036 local terms energy: -157.998777 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252284 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.248 local terms energy: -164.757613 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -47.449 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -584.060140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.556060 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.166 local terms energy: -152.649460 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -572.692530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298064 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -164.140 Base-Backbone interact. energy: 4.180 local terms energy: -149.808896 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.962 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -580.070925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214437 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.003 local terms energy: -153.486505 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.662 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -543.484062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.484062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.890809 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.143 local terms energy: -146.070709 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -42.690 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.028193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.657228 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.488 local terms energy: -137.470078 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -494.156216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385283 (E_RNA) where: Base-Base interactions energy: -368.998 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.201 local terms energy: -127.186561 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -484.918065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.483157 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.002 local terms energy: -149.131151 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 27.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.744125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781606 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.002 local terms energy: -167.118722 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.602382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.806366 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.173 local terms energy: -159.883992 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.792 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: 208 Temperature: 1.000000 Total energy: -594.287727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024291 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.049 local terms energy: -162.589008 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -591.123745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377257 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -168.563 Base-Backbone interact. energy: -0.001 local terms energy: -154.270154 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -586.894480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.894480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.302972 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.279 local terms energy: -159.967637 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.897 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394846 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.005 local terms energy: -142.590532 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -539.626372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.870708 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -152.863 Base-Backbone interact. energy: 0.486 local terms energy: -148.345355 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -505.487224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816761 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -142.253 Base-Backbone interact. energy: 1.560 local terms energy: -135.963541 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933774 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.003 local terms energy: -143.401808 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 26.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -489.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.590063 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.842 local terms energy: -105.396010 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276496 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.000 local terms energy: -174.294328 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.420629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.420629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935153 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.011 local terms energy: -167.397895 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.475 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.508585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788838 (E_RNA) where: Base-Base interactions energy: -443.994 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -157.793626 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.868 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -592.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248090 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.004 local terms energy: -161.704806 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.242 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -586.770162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269608 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.003 local terms energy: -155.327674 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -571.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696054 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.042 local terms energy: -146.131314 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.212 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -554.999631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152630 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -151.223 Base-Backbone interact. energy: 0.833 local terms energy: -148.419379 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -514.824277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.824277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074693 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.240 local terms energy: -147.332779 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 27.250 (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: 209 Temperature: 1.300000 Total energy: -499.463777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.463777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790070 (E_RNA) where: Base-Base interactions energy: -374.554 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.461 local terms energy: -127.775500 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -483.729901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.729901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.804271 (E_RNA) where: Base-Base interactions energy: -362.057 where: short stacking energy: -133.493 Base-Backbone interact. energy: 2.011 local terms energy: -126.758254 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -611.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468051 (E_RNA) where: Base-Base interactions energy: -449.062 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.002 local terms energy: -162.403338 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -47.176 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -600.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.438350 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.003 local terms energy: -165.188772 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -592.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268638 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.003 local terms energy: -151.510330 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.788429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177497 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.291 local terms energy: -150.170495 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.518 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -584.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244958 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.083207 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.710 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: 210 Temperature: 1.150000 Total energy: -569.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223883 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.004 local terms energy: -149.573133 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.388 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -519.069831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331068 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.000 local terms energy: -145.781139 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 27.261 (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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -553.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476089 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.228 local terms energy: -153.057883 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.236 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -503.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039004 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -141.923 Base-Backbone interact. energy: 0.403 local terms energy: -126.564132 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -466.425059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.932589 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -127.317 Base-Backbone interact. energy: 0.969 local terms energy: -115.724708 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.113091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300543 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.001 local terms energy: -169.095210 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.466 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -602.723305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821560 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.130 local terms energy: -165.950354 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -594.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230804 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.003 local terms energy: -159.368702 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.861585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998805 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.000 local terms energy: -156.315802 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.191 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: 211 Temperature: 1.100000 Total energy: -593.174336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479665 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -164.499 Base-Backbone interact. energy: 0.195 local terms energy: -165.027748 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -571.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184975 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.004 local terms energy: -140.823338 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -503.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421798 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.092 local terms energy: -150.173894 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 27.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -550.135645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950579 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -155.460 Base-Backbone interact. energy: 2.200 local terms energy: -142.267094 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -42.780 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -482.090297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037694 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.723 local terms energy: -116.566757 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 3.947 (S_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: 211 Temperature: 1.350000 Total energy: -489.004831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.004831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330080 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -132.374 Base-Backbone interact. energy: 1.293 local terms energy: -135.981402 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 3.325 (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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835549 (E_RNA) where: Base-Base interactions energy: -442.495 where: short stacking energy: -172.788 Base-Backbone interact. energy: -0.042 local terms energy: -169.298673 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -52.983 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.126949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203681 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.292 local terms energy: -166.577003 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.958 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: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -591.409032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.775298 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.001 local terms energy: -159.510128 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -592.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856809 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -150.687537 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -572.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714654 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.004 local terms energy: -148.091785 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -47.537 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -576.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517597 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.005 local terms energy: -143.036623 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -539.623400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.114197 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.164 local terms energy: -145.679094 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.632 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -503.971475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.833422 (E_RNA) where: Base-Base interactions energy: -385.692 where: short stacking energy: -158.270 Base-Backbone interact. energy: 0.903 local terms energy: -147.044410 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 27.862 (S_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: 212 Temperature: 1.300000 Total energy: -495.021634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.021634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760300 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.246 local terms energy: -124.188952 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -478.747585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.747585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974346 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.025 local terms energy: -126.229628 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.227 (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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.844921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036067 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -171.991 Base-Backbone interact. energy: -0.010 local terms energy: -169.804905 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -49.483 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: 213 Temperature: 0.950000 Total energy: -614.557881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775975 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.000 local terms energy: -170.249027 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -597.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337284 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.003 local terms energy: -169.898745 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.563 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -572.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772564 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.001 local terms energy: -148.155644 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -590.867743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.867743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869078 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.012 local terms energy: -162.570625 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -554.457123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.457123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912354 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.217 local terms energy: -140.690965 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -44.511 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -563.961564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267717 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.723 local terms energy: -147.591995 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -503.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.348278 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.766 local terms energy: -132.812844 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -491.944673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.944673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.069896 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.010 local terms energy: -136.978590 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 27.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -481.408212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279178 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -138.935 Base-Backbone interact. energy: -0.028 local terms energy: -124.507238 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.585771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838355 (E_RNA) where: Base-Base interactions energy: -444.585 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.001 local terms energy: -163.251844 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.836 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: 214 Temperature: 0.950000 Total energy: -595.355360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591476 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.001 local terms energy: -160.117042 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.123 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -576.291373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.291373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741235 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.081 local terms energy: -140.958573 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -46.435 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -590.443621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.538004 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.002 local terms energy: -164.363781 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -586.496852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725690 (E_RNA) where: Base-Base interactions energy: -432.482 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.127 local terms energy: -154.116672 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -46.428 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -588.353346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772474 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.001 local terms energy: -157.273851 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -574.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703485 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.001 local terms energy: -149.579510 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.942 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -505.988384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.988384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657969 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.909 local terms energy: -132.676158 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -498.136461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.136461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.795116 (E_RNA) where: Base-Base interactions energy: -370.279 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.113 local terms energy: -128.403004 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -34.607 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -491.289416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.289416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.265359 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.006 local terms energy: -146.701974 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 26.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.738647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.738647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841960 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.001 local terms energy: -159.647311 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.568155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789829 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.026 local terms energy: -157.106765 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -48.046 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -598.194561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559508 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.240 local terms energy: -160.110808 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.948 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: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.333607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.690384 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.011 local terms energy: -157.691455 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -581.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658372 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.003 local terms energy: -152.787250 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -577.227298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.227298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618244 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.003 local terms energy: -155.394776 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -567.579294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.579294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860330 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.003 local terms energy: -146.907448 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.730 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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -483.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811945 (E_RNA) where: Base-Base interactions energy: -358.682 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.422 local terms energy: -127.551436 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -495.555509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.021498 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -149.829 Base-Backbone interact. energy: 1.419 local terms energy: -111.978571 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -490.982710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.982710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.268618 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.042 local terms energy: -154.145954 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 29.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -609.060449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.060449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193457 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.001 local terms energy: -168.642840 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.891 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -597.855958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.855958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384382 (E_RNA) where: Base-Base interactions energy: -440.422 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.001 local terms energy: -157.961151 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -606.875328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453750 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.041 local terms energy: -173.928663 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.351443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466771 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.575 local terms energy: -157.016211 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.207 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: 216 Temperature: 1.100000 Total energy: -578.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299667 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.003 local terms energy: -151.140510 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -571.163161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.163161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329419 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.004 local terms energy: -154.309837 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -568.738671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261533 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.001 local terms energy: -149.587108 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -500.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.045239 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -137.993 Base-Backbone interact. energy: 5.756 local terms energy: -137.072609 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 2.089 (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: 216 Temperature: 1.300000 Total energy: -496.337823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.337823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.299697 (E_RNA) where: Base-Base interactions energy: -388.129 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.308 local terms energy: -138.862522 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 30.962 (S_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: 216 Temperature: 1.350000 Total energy: -504.821563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.821563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109696 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -147.158 Base-Backbone interact. energy: 3.837 local terms energy: -113.295561 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -611.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.820244 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.002 local terms energy: -168.275803 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -50.160 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -602.421486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.884084 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -167.079937 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.464822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.817553 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.041 local terms energy: -160.127100 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.912 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -579.795550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086399 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.012 local terms energy: -152.555965 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -581.606431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374898 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.123 local terms energy: -149.998177 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -584.345192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422984 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.002 local terms energy: -149.642823 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -45.594 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -567.169089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633364 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.651 local terms energy: -148.963433 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -505.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698650 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -134.726 Base-Backbone interact. energy: 1.979 local terms energy: -143.833361 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.515 (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: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -499.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968756 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.001 local terms energy: -146.736491 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 27.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -503.539788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527276 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.621 local terms energy: -129.157882 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.980823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178676 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -163.738978 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.629526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.629526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.933457 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -173.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.877218 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -52.274 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.350874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442507 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.003 local terms energy: -163.504761 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.276360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.276360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644418 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.293 local terms energy: -150.628560 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.614552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309688 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.011 local terms energy: -146.629073 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.526838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623447 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.320 local terms energy: -143.812443 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.492 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.473669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828262 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.290 local terms energy: -142.788717 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -492.858955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.858955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.750003 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.477 local terms energy: -137.122014 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -505.822663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.471501 (E_RNA) where: Base-Base interactions energy: -373.314 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.338 local terms energy: -133.819946 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.649 (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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -509.799702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.799702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.677874 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.027 local terms energy: -150.201860 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 25.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.543624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.543624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840769 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.042 local terms energy: -175.108909 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -50.628 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.220080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464778 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -162.820 Base-Backbone interact. energy: 0.221 local terms energy: -162.335502 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.271190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623685 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.485 local terms energy: -156.510014 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895616 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.001 local terms energy: -156.152800 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -580.260928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.528782 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.001 local terms energy: -154.770025 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -572.458273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.458273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857013 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.005 local terms energy: -157.276325 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678872 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.021 local terms energy: -145.406050 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -50.003 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -506.313748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.313748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.079494 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.790 local terms energy: -133.756007 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -474.579411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.963833 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -130.199 Base-Backbone interact. energy: 0.139 local terms energy: -122.829829 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -489.553202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071333 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.093 local terms energy: -132.505551 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 28.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.749107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800790 (E_RNA) where: Base-Base interactions energy: -446.173 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.130 local terms energy: -157.497062 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.208 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -608.486634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717122 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.004 local terms energy: -160.014157 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.980 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -603.616971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789575 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.974677 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.347 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.173352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360930 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.280156 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -584.053204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387267 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -156.224697 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.514350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691140 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.192 local terms energy: -147.380939 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -569.087711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259088 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.007 local terms energy: -137.592897 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -513.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049771 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.567 local terms energy: -141.584452 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -485.750643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738097 (E_RNA) where: Base-Base interactions energy: -371.268 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.164 local terms energy: -117.634364 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -480.945866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.945866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534989 (E_RNA) where: Base-Base interactions energy: -372.994 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.002 local terms energy: -135.538644 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 27.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -614.261948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.472408 (E_RNA) where: Base-Base interactions energy: -445.129 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.280 local terms energy: -169.063457 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.549 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -605.463933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.699770 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.009 local terms energy: -164.284739 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -598.211957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611984 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.926465 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -583.754593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948776 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.004 local terms energy: -151.226528 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.220 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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -580.667622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.065926 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.001 local terms energy: -153.743218 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -573.130037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.581841 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.007 local terms energy: -149.708648 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -567.114580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507383 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.005 local terms energy: -144.134916 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.601 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -490.119360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269804 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.270 local terms energy: -129.317569 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 4.150 (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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -483.730375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.730375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700299 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -129.513 Base-Backbone interact. energy: -1.222 local terms energy: -134.441088 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -482.600092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.600092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324745 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.001 local terms energy: -150.937667 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 26.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -606.373376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.373376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520967 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.124 local terms energy: -165.303146 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -600.377188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.377188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.573086 (E_RNA) where: Base-Base interactions energy: -446.279 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.005 local terms energy: -154.288583 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -592.856336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396684 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.002 local terms energy: -160.019617 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.812423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.370241 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.005 local terms energy: -159.868760 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -589.579765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.579765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821779 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.043 local terms energy: -154.663718 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -583.851945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211527 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.066 local terms energy: -153.118371 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -506.789303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.789303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.929669 (E_RNA) where: Base-Base interactions energy: -370.590 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.217 local terms energy: -137.122136 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -564.509396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889245 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.016 local terms energy: -143.360459 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -48.968 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -488.257035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.257035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904110 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.002 local terms energy: -131.083774 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 26.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -471.350044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911139 (E_RNA) where: Base-Base interactions energy: -353.276 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.256 local terms energy: -118.378562 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -32.905 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: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -612.060838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.060838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560498 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -175.036 Base-Backbone interact. energy: -0.042 local terms energy: -170.031183 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.128011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476402 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.006 local terms energy: -159.650632 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -590.146027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.146027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339944 (E_RNA) where: Base-Base interactions energy: -437.341 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.996268 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704602 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.002 local terms energy: -159.332564 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -50.701 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -577.286311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557186 (E_RNA) where: Base-Base interactions energy: -421.829 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.006 local terms energy: -155.722513 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -584.832005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.251033 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.155608 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -495.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.440194 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -130.386 Base-Backbone interact. energy: 0.828 local terms energy: -133.502489 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -503.881462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335061 (E_RNA) where: Base-Base interactions energy: -388.862 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.003 local terms energy: -140.470176 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 25.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -547.639627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771639 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.709 local terms energy: -143.952886 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -471.628865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.628865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.629700 (E_RNA) where: Base-Base interactions energy: -346.952 where: short stacking energy: -134.782 Base-Backbone interact. energy: 0.085 local terms energy: -129.762834 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -611.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617642 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.002 local terms energy: -170.675185 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.905496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.027206 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.002 local terms energy: -160.624286 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.343821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465473 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.002 local terms energy: -158.894299 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.265 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.951876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718596 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.003 local terms energy: -165.330289 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -585.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346224 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.125 local terms energy: -151.224517 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -575.258525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661147 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.000 local terms energy: -155.067056 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.543526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.988373 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.031 local terms energy: -146.860604 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 25.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -488.921954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819428 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -137.260 Base-Backbone interact. energy: 1.519 local terms energy: -119.653787 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -545.005785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220694 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.273 local terms energy: -133.588091 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -497.168586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.312805 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -128.984 Base-Backbone interact. energy: 2.423 local terms energy: -139.784818 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.713392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.713392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096221 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.588 local terms energy: -166.685181 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -603.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319569 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.004 local terms energy: -162.858324 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.251589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353561 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.001 local terms energy: -154.653756 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -591.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631677 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.308 local terms energy: -162.956656 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.407396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.539587 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.001 local terms energy: -149.536270 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -587.511598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844151 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.000 local terms energy: -159.876774 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -490.815347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.211379 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -152.494 Base-Backbone interact. energy: 0.684 local terms energy: -132.746183 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 27.396 (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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -554.902233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287281 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.008 local terms energy: -140.505810 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -48.030 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -492.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.298146 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.562 local terms energy: -125.678521 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -496.173701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.979538 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -135.739 Base-Backbone interact. energy: 2.094 local terms energy: -131.722350 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -37.910 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.719140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.719140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091714 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.002 local terms energy: -165.568065 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.861265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264400 (E_RNA) where: Base-Base interactions energy: -448.302 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.002 local terms energy: -158.960596 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.539153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918724 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.008 local terms energy: -157.921996 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -589.915214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183518 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.009 local terms energy: -169.537867 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -581.324096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628585 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.007 local terms energy: -155.790115 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -50.467 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -571.070063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374695 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.292 local terms energy: -151.296860 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -47.659 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -552.643320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188845 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.002 local terms energy: -139.078086 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -500.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.797192 (E_RNA) where: Base-Base interactions energy: -395.513 where: short stacking energy: -160.543 Base-Backbone interact. energy: 0.837 local terms energy: -135.662649 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 25.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -478.272442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.704603 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -125.119 Base-Backbone interact. energy: 0.552 local terms energy: -142.221260 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -501.003077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.003077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885666 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -139.882 Base-Backbone interact. energy: -1.635 local terms energy: -128.116650 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -609.544583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.544583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845783 (E_RNA) where: Base-Base interactions energy: -443.973 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -165.871758 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.707566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.954741 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.630 local terms energy: -169.581049 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.015 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -594.453802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.567911 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.003 local terms energy: -148.283406 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.078334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224349 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.002 local terms energy: -147.544434 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.195785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635293 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.425144 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -568.482896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843495 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.001 local terms energy: -142.823945 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -567.043817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134553 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.010 local terms energy: -142.982866 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -46.905 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -513.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.800754 (E_RNA) where: Base-Base interactions energy: -377.826 where: short stacking energy: -136.307 Base-Backbone interact. energy: 1.885 local terms energy: -140.859785 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -502.369376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.369376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878784 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.060 local terms energy: -139.825723 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 28.509 (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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -486.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.168881 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -137.871 Base-Backbone interact. energy: 4.100 local terms energy: -130.286807 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974691 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -165.188603 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -607.858232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003162 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.002 local terms energy: -168.343358 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.851257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367853 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.895024 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -588.070534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261062 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.449423 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -52.228 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -575.306132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107818 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.577 local terms energy: -151.292420 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -567.672061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157274 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.261 local terms energy: -154.792396 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.422 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: 228 Temperature: 1.200000 Total energy: -561.751909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535025 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.002 local terms energy: -138.754517 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -514.546550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979596 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.375 local terms energy: -128.139109 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -490.852668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.852668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.943198 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.020 local terms energy: -139.104722 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 27.091 (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: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -483.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.549960 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -136.525 Base-Backbone interact. energy: 0.086 local terms energy: -123.128345 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -607.999420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390319 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.000 local terms energy: -170.075371 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -603.622652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671564 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.003 local terms energy: -159.700745 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -50.343 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: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -597.581182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866746 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.431872 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -584.870381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.870381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.538111 (E_RNA) where: Base-Base interactions energy: -430.079 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.166 local terms energy: -158.635562 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -589.408912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.408912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843984 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.061587 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.210 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: 229 Temperature: 1.150000 Total energy: -572.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269668 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.001 local terms energy: -153.046061 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -555.046154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132832 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.645 local terms energy: -136.528686 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.845 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -518.416539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.416539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056862 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -145.240 Base-Backbone interact. energy: 2.756 local terms energy: -133.126393 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -38.536 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.643556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.643556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528149 (E_RNA) where: Base-Base interactions energy: -384.653 where: short stacking energy: -144.919 Base-Backbone interact. energy: 0.318 local terms energy: -139.193156 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 26.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -506.230136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.230136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.181506 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -146.806 Base-Backbone interact. energy: 1.739 local terms energy: -129.567760 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 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: -606.628156 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.009 local terms energy: -160.013703 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -608.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278016 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -174.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.916649 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.080246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241728 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.002 local terms energy: -160.345979 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.670737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927668 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.004 local terms energy: -159.029939 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -586.613426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880025 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.001 local terms energy: -156.921137 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.367 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -576.373810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816850 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.003 local terms energy: -151.563844 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -569.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543368 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.001 local terms energy: -146.376701 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -520.175696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.175696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.724045 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.761 local terms energy: -132.337471 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.347512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025167 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.022 local terms energy: -132.930695 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.293 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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -486.823709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700745 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.030 local terms energy: -121.601582 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 25.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.552030 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.003 local terms energy: -157.591657 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -593.984164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284594 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.290 local terms energy: -157.193938 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -600.214162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484103 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.122 local terms energy: -166.089685 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.035 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -597.752687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996706 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.096 local terms energy: -150.750160 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -587.551852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672859 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.042 local terms energy: -152.316656 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.729 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -572.715467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.715467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957107 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.172 local terms energy: -154.822929 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -560.105830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461641 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.012 local terms energy: -141.328778 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.290 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: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -518.833968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.833968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045730 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -140.691 Base-Backbone interact. energy: 1.441 local terms energy: -137.404875 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -517.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149681 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.170 local terms energy: -138.830222 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -475.854287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.314745 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.178 local terms energy: -127.722470 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 29.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.356349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586958 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.005 local terms energy: -159.471372 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -606.308144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747613 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.000 local terms energy: -164.795426 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.348 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -603.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431973 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.000 local terms energy: -164.631977 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.459 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -596.182859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392471 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.000 local terms energy: -158.524727 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -592.040640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196655 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.000 local terms energy: -167.059827 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -568.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350076 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.280 local terms energy: -152.437179 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.242 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: 232 Temperature: 1.200000 Total energy: -575.910217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371840 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.005 local terms energy: -146.776162 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -51.923 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -515.658807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.658807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176911 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -142.734 Base-Backbone interact. energy: 0.823 local terms energy: -131.237507 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -488.789604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.789604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407171 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.006 local terms energy: -143.326455 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 25.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -486.601231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.601231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.951898 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -129.701 Base-Backbone interact. energy: 0.308 local terms energy: -127.721984 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -591.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186127 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.029 local terms energy: -162.185747 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.129408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.129408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288677 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.651219 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.850 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.873307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.873307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.070883 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -172.505941 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -585.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155490 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.803176 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.488 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -589.617599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904242 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.002 local terms energy: -162.552757 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -52.841 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: 233 Temperature: 1.150000 Total energy: -570.132673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627888 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.006 local terms energy: -141.989418 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -45.940 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.017372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273125 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.001 local terms energy: -151.844556 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -518.468331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995280 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.301 local terms energy: -120.300908 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -501.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.405485 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.039 local terms energy: -142.742387 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 30.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -494.961059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.961059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965553 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -132.378 Base-Backbone interact. energy: 1.075 local terms energy: -132.299478 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.287510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.426938 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.006 local terms energy: -160.627083 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.562 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: 234 Temperature: 0.950000 Total energy: -581.378031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.686922 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.019 local terms energy: -156.067661 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.619720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870109 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.002 local terms energy: -158.420706 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.651 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -598.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469587 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.000 local terms energy: -158.035542 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.836 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -588.531016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661985 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.001 local terms energy: -156.746244 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.435 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: 234 Temperature: 1.150000 Total energy: -580.768049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175938 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.005 local terms energy: -154.289520 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -571.592321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881858 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.006 local terms energy: -155.241359 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -510.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849108 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.985 local terms energy: -126.355351 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -502.694421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328911 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -138.861 Base-Backbone interact. energy: 1.352 local terms energy: -123.195620 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -472.842377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.839873 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.712 local terms energy: -133.227798 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 28.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.941564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242835 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -164.163447 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.549954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742605 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.203 local terms energy: -162.046129 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -589.801321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284980 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.575 local terms energy: -155.566634 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.663688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.448734 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.034 local terms energy: -153.423760 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.235 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -591.047445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498150 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.001 local terms energy: -154.082819 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -579.806459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019748 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.001 local terms energy: -150.218716 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -572.004781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700300 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.990101 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -509.330252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.930560 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.389 local terms energy: -126.876140 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -512.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608528 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.332 local terms energy: -130.098284 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -475.025847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.025847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765343 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -142.068 Base-Backbone interact. energy: 1.693 local terms energy: -136.460762 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 29.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -615.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.626491 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.239 local terms energy: -165.219435 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.657806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663819 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -161.193686 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.162 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -600.348807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501886 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.003 local terms energy: -164.232538 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.470084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802175 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.000901 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -585.755762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984275 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.001 local terms energy: -156.079093 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -51.055 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -578.065983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321150 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.001 local terms energy: -154.550958 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -559.858875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264578 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.242 local terms energy: -140.222458 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -49.534 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -512.465762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.465762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177300 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.627 local terms energy: -128.617207 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -505.661241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.661241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306482 (E_RNA) where: Base-Base interactions energy: -376.313 where: short stacking energy: -144.470 Base-Backbone interact. energy: 0.402 local terms energy: -153.395215 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 23.645 (S_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: 236 Temperature: 1.350000 Total energy: -486.173034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.173034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.884815 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -139.126 Base-Backbone interact. energy: 0.210 local terms energy: -121.169574 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -601.920601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131458 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.044949 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -606.766920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.766920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835146 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -171.658 Base-Backbone interact. energy: -0.019 local terms energy: -166.877183 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -594.080923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286112 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.365173 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -596.116536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.116536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.343310 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -166.129522 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -583.214975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873570 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.043 local terms energy: -151.009477 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -581.283839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710371 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.001 local terms energy: -161.118312 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.230 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: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -568.280464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789335 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.031 local terms energy: -140.638606 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.123 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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -521.744730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306834 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.479 local terms energy: -134.514607 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -491.455262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508444 (E_RNA) where: Base-Base interactions energy: -386.270 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.042 local terms energy: -134.270625 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 26.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -488.607488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.607488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.429186 (E_RNA) where: Base-Base interactions energy: -358.148 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.102 local terms energy: -132.179572 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.367492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504434 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.003 local terms energy: -168.275863 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -596.060938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265800 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.010 local terms energy: -159.915640 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.289 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -585.081562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.181126 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.294 local terms energy: -156.444524 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -581.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114159 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.413 local terms energy: -161.348448 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -590.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239565 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.418517 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -51.506 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -577.862303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.091004 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.001 local terms energy: -142.429485 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -526.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718483 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -138.150 Base-Backbone interact. energy: 0.315 local terms energy: -143.966632 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -38.912 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -565.116699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.116699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570509 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.004 local terms energy: -149.344436 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.562 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: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -483.497393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025965 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -143.289 Base-Backbone interact. energy: 1.196 local terms energy: -119.338506 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -482.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286082 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.093 local terms energy: -141.860974 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 25.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.666392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.004751 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.165 local terms energy: -168.984628 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.117 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404668 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.690741 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -591.289253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.567764 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.012 local terms energy: -155.737760 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -599.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748661 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.911453 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.691 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: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -574.826273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857852 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.005 local terms energy: -140.493571 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.880 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: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.189260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.417625 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.289 local terms energy: -155.046338 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -524.291312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.291312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746935 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.412 local terms energy: -130.588458 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -561.507647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959333 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.075 local terms energy: -141.099925 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.620 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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -501.139219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.139219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720917 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -138.781 Base-Backbone interact. energy: 2.765 local terms energy: -124.859709 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -481.753679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.753679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.560483 (E_RNA) where: Base-Base interactions energy: -362.284 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.002 local terms energy: -147.273657 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 27.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -604.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455320 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.002 local terms energy: -162.313765 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.319 (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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -611.151228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.151228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404063 (E_RNA) where: Base-Base interactions energy: -452.931 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.471597 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -592.397696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725947 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.043 local terms energy: -159.917555 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -26.617 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: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.794342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490834 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.054 local terms energy: -152.091810 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -575.743089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807309 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -159.509 Base-Backbone interact. energy: 0.338 local terms energy: -152.822689 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.256 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: 240 Temperature: 1.150000 Total energy: -582.105604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273516 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.000 local terms energy: -157.499782 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.581 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -573.570115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768986 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.015 local terms energy: -153.239263 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -530.593747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954327 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -141.885 Base-Backbone interact. energy: 3.312 local terms energy: -151.616709 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 3.361 (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: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -507.174984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960465 (E_RNA) where: Base-Base interactions energy: -384.350 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.072 local terms energy: -147.538811 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 24.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -477.748931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.748931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.443270 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -138.766 Base-Backbone interact. energy: -1.024 local terms energy: -120.916053 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 2.694 (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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.575611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697211 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.576 local terms energy: -168.906573 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.406945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904404 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.004 local terms energy: -157.429253 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -591.875589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.875589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071120 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.278221 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -582.114114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607841 (E_RNA) where: Base-Base interactions energy: -425.188 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.010 local terms energy: -157.409798 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -50.207 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.776257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883315 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -163.458 Base-Backbone interact. energy: 0.049 local terms energy: -151.391092 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.107 (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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -571.210110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.210110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464305 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -144.618161 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -562.293286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537084 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.005 local terms energy: -142.811968 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -497.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.236330 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -130.275 Base-Backbone interact. energy: 1.597 local terms energy: -126.061260 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -502.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378608 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.517 local terms energy: -139.023352 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 27.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -491.030859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946999 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -136.824 Base-Backbone interact. energy: -0.332 local terms energy: -125.022531 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -603.213739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353928 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.000 local terms energy: -160.682252 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -602.331132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.331132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687091 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.000 local terms energy: -165.376392 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.275227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611619 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.005 local terms energy: -167.409685 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.337395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366008 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.039610 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.029 (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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -588.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563043 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.001 local terms energy: -156.817811 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.751314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.751314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964149 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.000 local terms energy: -157.009872 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -576.981000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.981000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066001 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.002 local terms energy: -156.272135 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -519.549408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.549408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.160124 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.319 local terms energy: -145.138043 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -493.457054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.457054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.470252 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -138.159 Base-Backbone interact. energy: 0.453 local terms energy: -125.906872 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 3.013 (S_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: 242 Temperature: 1.350000 Total energy: -492.694890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.738961 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.909 local terms energy: -135.684060 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 27.044 (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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.079848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.079848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.327801 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.003 local terms energy: -165.181661 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.741 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: 243 Temperature: 0.950000 Total energy: -604.034473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589812 (E_RNA) where: Base-Base interactions energy: -441.478 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.001 local terms energy: -163.111018 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -50.770 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -602.823705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317828 (E_RNA) where: Base-Base interactions energy: -442.173 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.123 local terms energy: -161.405698 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.942439 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.000 local terms energy: -155.666014 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.688 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -584.310886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788842 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.004 local terms energy: -150.698106 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.866 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -571.316218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.674369 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.047 local terms energy: -160.359030 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -568.497426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.497426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859986 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.213 local terms energy: -148.756495 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -518.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648186 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.360 local terms energy: -136.195579 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -517.359907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.114200 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -149.437 Base-Backbone interact. energy: 1.475 local terms energy: -128.513447 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -40.998 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -486.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.914641 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.079 local terms energy: -143.304237 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 24.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.738803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.738803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012940 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.000 local terms energy: -163.862891 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225048 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.041 local terms energy: -165.804100 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -593.333444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588649 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.575 local terms energy: -154.234520 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.268 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -600.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140665 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.003 local terms energy: -161.892430 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -587.360192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.360192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673482 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.019 local terms energy: -156.609417 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.342 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850987 (E_RNA) where: Base-Base interactions energy: -412.577 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.006 local terms energy: -159.267787 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.783369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077903 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.041 local terms energy: -146.818590 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -530.405306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869574 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -143.866 Base-Backbone interact. energy: 2.504 local terms energy: -143.212374 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -42.521 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -514.398124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020442 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -136.543 Base-Backbone interact. energy: -1.177 local terms energy: -137.600094 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -482.225560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.225560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.754227 (E_RNA) where: Base-Base interactions energy: -367.520 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.330 local terms energy: -143.904606 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 29.529 (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: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.331802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.616082 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.000 local terms energy: -165.181339 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043138 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.002 local terms energy: -158.243900 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -601.017283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.017283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270343 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.279 local terms energy: -158.601760 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.173 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -587.242658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562732 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.003 local terms energy: -155.462461 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -589.131475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704456 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.003 local terms energy: -159.995612 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.958 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.910383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200163 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.143 local terms energy: -145.308086 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.355 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -581.903043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.903043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.165955 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.002 local terms energy: -157.159925 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.470 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -494.841776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.841776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.966022 (E_RNA) where: Base-Base interactions energy: -376.345 where: short stacking energy: -131.243 Base-Backbone interact. energy: 0.909 local terms energy: -120.530255 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -499.389599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.389599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535337 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -141.316 Base-Backbone interact. energy: 2.818 local terms energy: -126.104244 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -461.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.152552 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.094 local terms energy: -126.292816 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 21.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.905717 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.020 local terms energy: -163.391076 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -52.624 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -601.970626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.970626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424591 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -163.302530 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.125 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.990302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292883 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.001 local terms energy: -157.973348 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -586.536722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.536722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.586271 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -154.548730 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -587.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868576 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.009 local terms energy: -163.381340 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -596.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120818 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.004 local terms energy: -153.742978 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.348 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398267 (E_RNA) where: Base-Base interactions energy: -415.294 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.053 local terms energy: -145.051633 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -486.831447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.424959 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -136.141 Base-Backbone interact. energy: -1.247 local terms energy: -120.816203 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -489.704355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.374109 (E_RNA) where: Base-Base interactions energy: -363.119 where: short stacking energy: -133.645 Base-Backbone interact. energy: 0.450 local terms energy: -128.704405 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 1.670 (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: 246 Temperature: 1.350000 Total energy: -438.347291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.347291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.356054 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.612 local terms energy: -115.168413 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 22.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -611.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768796 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.000 local terms energy: -168.420320 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.453441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709749 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.003 local terms energy: -158.532662 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.142 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -606.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854603 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -172.890176 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -598.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967927 (E_RNA) where: Base-Base interactions energy: -442.486 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.298 local terms energy: -156.184064 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -586.092965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.092965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339300 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.003 local terms energy: -153.690117 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.353460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704104 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -153.367278 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -572.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006636 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.004 local terms energy: -146.211750 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -498.065817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.065817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331355 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -140.968 Base-Backbone interact. energy: 1.954 local terms energy: -121.083803 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -502.642715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640453 (E_RNA) where: Base-Base interactions energy: -376.398 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.870 local terms energy: -127.373298 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -474.622882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.622882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.281598 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.000 local terms energy: -146.783691 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 29.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -603.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167547 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.000 local terms energy: -167.268830 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -47.548 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: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.423702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.423702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554947 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.041 local terms energy: -162.849522 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -595.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367747 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.397 local terms energy: -164.297392 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -598.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062853 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.000 local terms energy: -164.053047 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -582.552451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815695 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -144.398710 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.940 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -574.239169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751924 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.002 local terms energy: -159.180704 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -569.273485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419634 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.003 local terms energy: -150.974099 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -524.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.116264 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.261 local terms energy: -130.645013 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.207 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: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -500.694468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.694468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838621 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.443 local terms energy: -128.032587 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -498.810275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.527184 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.001 local terms energy: -143.948869 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 27.717 (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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.642530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.642530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.936101 (E_RNA) where: Base-Base interactions energy: -449.408 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.007 local terms energy: -158.520989 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -608.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212860 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.008 local terms energy: -161.670689 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -590.980103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.980103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054216 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.044 local terms energy: -151.149573 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.541 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -603.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675215 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.001 local terms energy: -162.395306 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.051 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.464863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564353 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.111076 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -581.052724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.052724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458356 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.002 local terms energy: -156.723243 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.425 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -576.419294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168140 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.002 local terms energy: -154.299774 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -521.872115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430997 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.476 local terms energy: -127.598246 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -39.520 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -482.956702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.956702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035080 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.327 local terms energy: -128.138245 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -493.788147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.788147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847118 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -148.745 Base-Backbone interact. energy: 0.911 local terms energy: -130.922514 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 25.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.719264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.719264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.900937 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.000 local terms energy: -164.512936 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.525 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -595.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511612 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.001 local terms energy: -156.959412 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -596.821121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145961 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.001 local terms energy: -158.976816 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.786 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420620 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.060471 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -594.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.262032 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.122 local terms energy: -160.617333 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.532 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -582.011441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.387577 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -152.224240 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -575.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999972 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -156.472406 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -518.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257877 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -144.840 Base-Backbone interact. energy: 1.183 local terms energy: -127.329792 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.636 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -503.150294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299615 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.109 local terms energy: -138.283583 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.563 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -487.827019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.827019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533278 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -148.032 Base-Backbone interact. energy: 0.734 local terms energy: -133.519032 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 25.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -612.647608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946397 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.002 local terms energy: -164.890274 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.206 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -601.803479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918190 (E_RNA) where: Base-Base interactions energy: -445.338 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.001 local terms energy: -156.578659 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -49.670 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -587.286289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598645 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.042 local terms energy: -156.021458 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.852 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -597.011232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377366 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.535987 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.776733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986219 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.414 local terms energy: -158.779400 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.327 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.150581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443933 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.242 local terms energy: -157.904068 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -51.887 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -571.922082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.547183 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.003 local terms energy: -146.739996 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -519.223392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.223392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.741040 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.106 local terms energy: -141.301009 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -504.250330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795484 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -140.509 Base-Backbone interact. energy: 0.607 local terms energy: -125.521056 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -39.435 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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -485.904696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.904696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536917 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.002 local terms energy: -136.112029 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 24.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.896052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.896052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.989342 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.399958 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.468 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.697112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796484 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.005 local terms energy: -155.872340 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -602.688043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852173 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -171.852919 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -589.936522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218863 (E_RNA) where: Base-Base interactions energy: -439.227 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -150.990877 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -587.137605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228648 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.000 local terms energy: -154.075160 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -572.269097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601567 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.009 local terms energy: -144.674066 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -570.414518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556096 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.002 local terms energy: -146.955539 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.873 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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -508.055027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.055027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.671362 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.326 local terms energy: -118.285963 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -39.015 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -513.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.468912 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -145.329 Base-Backbone interact. energy: 1.512 local terms energy: -121.726616 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -38.157 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -493.126895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.126895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.182035 (E_RNA) where: Base-Base interactions energy: -384.120 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.579 local terms energy: -135.708551 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 26.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -609.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965863 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.001 local terms energy: -165.807221 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -604.819324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780722 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.000 local terms energy: -169.590600 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.865 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: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -587.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844360 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.008 local terms energy: -158.015355 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -51.280 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: 253 Temperature: 1.050000 Total energy: -595.078020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191795 (E_RNA) where: Base-Base interactions energy: -433.643 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.000 local terms energy: -161.548644 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -53.391 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -581.124430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.503724 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.934162 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.229 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -584.418055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600141 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.212 local terms energy: -155.085273 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -568.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450359 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.011 local terms energy: -149.533722 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.956 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -524.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068811 (E_RNA) where: Base-Base interactions energy: -396.867 where: short stacking energy: -149.562 Base-Backbone interact. energy: 1.836 local terms energy: -130.038145 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.777 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -507.447128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.447128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872656 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -141.960 Base-Backbone interact. energy: 1.700 local terms energy: -121.174732 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -480.330926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.709328 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.009 local terms energy: -141.385384 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 27.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.535772 (E_RNA) where: Base-Base interactions energy: -446.650 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.005 local terms energy: -165.880739 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.334329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544729 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.280 local terms energy: -161.715101 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -599.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272283 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -162.704879 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -581.589748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000305 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.007 local terms energy: -151.551759 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.300 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.423425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.423425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752506 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.002 local terms energy: -146.463978 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.670 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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -592.241143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658360 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -158.828393 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -534.025116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.253501 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.719 local terms energy: -131.770819 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -565.412858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.412858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966643 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.002 local terms energy: -148.411693 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -501.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558251 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.508 local terms energy: -128.825276 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -467.583524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.524331 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.088 local terms energy: -134.599347 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 30.941 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.715982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044443 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.000 local terms energy: -164.961144 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.328 (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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.784828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396570 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.001 local terms energy: -171.975639 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -596.345699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674029 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.009 local terms energy: -165.366196 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -590.558040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132913 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.024 local terms energy: -158.544484 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -590.692182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023603 (E_RNA) where: Base-Base interactions energy: -428.662 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.001 local terms energy: -162.361243 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.317 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.343062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691130 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -144.828606 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.543 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -516.702118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106884 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.238 local terms energy: -130.408873 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -565.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118202 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.001 local terms energy: -143.153733 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -504.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753014 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -141.709 Base-Backbone interact. energy: 3.245 local terms energy: -134.158777 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -467.463349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145066 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -147.327 Base-Backbone interact. energy: 0.999 local terms energy: -135.530229 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 27.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.366184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725522 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.014 local terms energy: -166.735212 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.393 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -609.096104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198273 (E_RNA) where: Base-Base interactions energy: -451.180 where: short stacking energy: -176.800 Base-Backbone interact. energy: -0.075 local terms energy: -157.943454 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.313 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370335 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.043 local terms energy: -158.486468 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.116 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -596.009715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206069 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.001 local terms energy: -160.878892 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.833 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -584.837946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146915 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.266 local terms energy: -161.099685 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.681 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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452998 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.001 local terms energy: -149.489701 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -47.178 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -559.319506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631795 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.168 local terms energy: -148.357883 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.560 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -530.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.602718 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.527 local terms energy: -139.258460 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -40.356 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -515.031194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393177 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.447 local terms energy: -131.313990 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -473.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006275 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.045 local terms energy: -135.730103 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 29.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.790327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.790327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056407 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.001 local terms energy: -168.028223 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -604.974606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.307409 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.001 local terms energy: -163.685150 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.234961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450814 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.004 local terms energy: -169.952986 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -600.529869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735813 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.391367 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.167 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.382400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677034 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.166 local terms energy: -154.589423 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.451 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.890241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105510 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.003 local terms energy: -139.401691 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -568.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265358 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.008 local terms energy: -147.240320 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -517.855050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.317806 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.096 local terms energy: -128.549073 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -40.715 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -511.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078673 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -137.043 Base-Backbone interact. energy: -0.650 local terms energy: -131.581065 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -470.040613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272569 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.110 local terms energy: -129.071404 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 27.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -607.665007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708989 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.002 local terms energy: -170.346510 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.322387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723938 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.002 local terms energy: -167.638146 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -604.854337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122986 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.004 local terms energy: -161.937192 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -594.894191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021873 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.003 local terms energy: -171.580661 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -587.515619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809315 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.002 local terms energy: -154.259448 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -567.684259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048629 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.001 local terms energy: -142.662058 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -531.097629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.097629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830286 (E_RNA) where: Base-Base interactions energy: -402.654 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.135 local terms energy: -129.041250 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -569.155804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386175 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.708259 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -476.831609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.831609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167067 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.242 local terms energy: -137.531630 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 27.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -507.909557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.909557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727696 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -143.047 Base-Backbone interact. energy: -0.748 local terms energy: -131.502710 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -611.494842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.494842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.588164 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.000 local terms energy: -168.637972 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -49.060 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -609.502456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.502456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775711 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -170.475256 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.453465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609550 (E_RNA) where: Base-Base interactions energy: -440.519 where: short stacking energy: -172.970 Base-Backbone interact. energy: -0.000 local terms energy: -158.089847 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -579.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716566 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.111 local terms energy: -150.809917 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049262 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.620 local terms energy: -159.200457 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.386 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.429090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800935 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.013 local terms energy: -142.674018 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -49.246 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -517.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776483 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -149.477 Base-Backbone interact. energy: 0.634 local terms energy: -117.971267 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -562.645739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030998 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.133 local terms energy: -138.322175 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -478.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.525593 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.007 local terms energy: -126.242084 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 21.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -484.702991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.702991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621053 (E_RNA) where: Base-Base interactions energy: -361.977 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.115 local terms energy: -124.529576 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -614.390461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.390461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.567740 (E_RNA) where: Base-Base interactions energy: -444.429 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.001 local terms energy: -170.137555 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.433509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608076 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.000 local terms energy: -165.269660 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.438 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: 260 Temperature: 1.000000 Total energy: -600.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619976 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.002 local terms energy: -159.772353 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.760211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038128 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.491 local terms energy: -154.393697 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.194933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701013 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.003 local terms energy: -151.485366 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -565.646187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217810 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.850 local terms energy: -143.663763 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.118 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.243503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471884 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.002 local terms energy: -149.827650 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -506.160829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875342 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.028 local terms energy: -126.361463 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -522.795638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.642574 (E_RNA) where: Base-Base interactions energy: -389.246 where: short stacking energy: -137.993 Base-Backbone interact. energy: 0.803 local terms energy: -135.199726 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -40.950 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -489.284522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.859318 (E_RNA) where: Base-Base interactions energy: -380.497 where: short stacking energy: -148.461 Base-Backbone interact. energy: 0.419 local terms energy: -126.781282 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 17.575 (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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.299928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.299928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431726 (E_RNA) where: Base-Base interactions energy: -446.267 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.041 local terms energy: -161.123527 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.352 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -605.977175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173232 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.044 local terms energy: -169.118141 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.899 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.931311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117763 (E_RNA) where: Base-Base interactions energy: -447.346 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.163 local terms energy: -152.608840 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.495 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -592.060529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147632 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.002 local terms energy: -156.694405 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -575.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381611 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.304 local terms energy: -154.004581 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -576.260885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709820 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.002 local terms energy: -154.422979 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -581.337792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.845748 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.073 local terms energy: -155.691335 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -503.502588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.256371 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -129.495 Base-Backbone interact. energy: -0.049 local terms energy: -134.129770 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -484.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610829 (E_RNA) where: Base-Base interactions energy: -362.449 where: short stacking energy: -137.747 Base-Backbone interact. energy: 5.227 local terms energy: -128.388328 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -486.864395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.864395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167744 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.012 local terms energy: -129.986628 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 20.303 (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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -616.341317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.341317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394325 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.000 local terms energy: -171.240947 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -603.475091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570053 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.915365 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -596.803293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907666 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.002 local terms energy: -157.071443 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.033483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423804 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.122 local terms energy: -159.662966 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -587.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033226 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.003 local terms energy: -158.644003 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -571.959411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607143 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -163.665 Base-Backbone interact. energy: 0.315 local terms energy: -150.883624 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -574.154242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589090 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.002 local terms energy: -153.601019 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -505.932108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.331911 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -139.196 Base-Backbone interact. energy: 1.659 local terms energy: -131.077895 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -508.062720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.062720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761068 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -144.675 Base-Backbone interact. energy: 2.610 local terms energy: -137.393983 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -484.322061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.322061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481511 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.003 local terms energy: -141.504753 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 21.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -611.930957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.930957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.160583 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.003 local terms energy: -173.560598 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -53.257 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102090 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.010 local terms energy: -161.863641 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -597.638092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996246 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.000 local terms energy: -163.669140 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.407 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -588.986525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.986525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586810 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.017 local terms energy: -155.310471 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.417 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -587.792945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066140 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.000 local terms energy: -165.145212 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -561.561006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.057611 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.081 local terms energy: -142.409306 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -578.741867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196575 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.002 local terms energy: -146.991821 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -496.329746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182105 (E_RNA) where: Base-Base interactions energy: -353.932 where: short stacking energy: -134.803 Base-Backbone interact. energy: 2.370 local terms energy: -145.619932 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -477.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.999223 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -133.414 Base-Backbone interact. energy: 1.559 local terms energy: -117.081411 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -521.206580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113378 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.150 local terms energy: -142.814563 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 18.907 (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: 264 Temperature: 0.900000 Total energy: -610.017936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051157 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.002 local terms energy: -165.994665 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.008 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -607.679560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.859837 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.180003 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -602.174023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267321 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.002 local terms energy: -150.095095 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -585.635869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.455111 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.013 local terms energy: -161.953978 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.509521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676022 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.002 local terms energy: -157.292480 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.297527 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.002 local terms energy: -135.291340 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.066809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270630 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.002 local terms energy: -151.327563 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -498.627474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.627474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379144 (E_RNA) where: Base-Base interactions energy: -363.626 where: short stacking energy: -135.859 Base-Backbone interact. energy: -1.816 local terms energy: -135.936990 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -517.957290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.856255 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.120 local terms energy: -141.091356 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 18.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -444.585682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.585682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.216177 (E_RNA) where: Base-Base interactions energy: -330.901 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.065 local terms energy: -116.250785 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 2.630 (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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679883 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.041 local terms energy: -170.136859 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -602.673484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.673484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895563 (E_RNA) where: Base-Base interactions energy: -447.968 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.001 local terms energy: -154.926244 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.578 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: 265 Temperature: 1.000000 Total energy: -605.476280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717086 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.001 local terms energy: -170.276422 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467013 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.035 local terms energy: -146.890202 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -571.250617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290840 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.060 local terms energy: -151.168190 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -566.219161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400123 (E_RNA) where: Base-Base interactions energy: -417.575 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.043 local terms energy: -148.782260 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -573.619425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203183 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.002 local terms energy: -155.530057 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -518.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142953 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.133 local terms energy: -135.118796 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 19.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -502.764635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.764635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541511 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -135.968 Base-Backbone interact. energy: 1.768 local terms energy: -126.479316 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -450.742406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.489284 (E_RNA) where: Base-Base interactions energy: -341.854 where: short stacking energy: -132.335 Base-Backbone interact. energy: 0.862 local terms energy: -115.497992 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -611.069286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.069286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.290876 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.122 local terms energy: -168.605896 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -599.303322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551896 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.006 local terms energy: -157.869459 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805395 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.008 local terms energy: -158.012448 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.112 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -606.616696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.702560 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.008 local terms energy: -159.618610 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -587.228900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534998 (E_RNA) where: Base-Base interactions energy: -430.318 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.073 local terms energy: -157.144342 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.760 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.728783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268632 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.539827 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -579.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598402 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -159.164588 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -502.323773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.323773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742752 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.003 local terms energy: -139.810592 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 18.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -515.482186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.482186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372585 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -144.202 Base-Backbone interact. energy: 5.286 local terms energy: -144.171069 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -409.506754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.506754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.723761 (E_RNA) where: Base-Base interactions energy: -307.839 where: short stacking energy: -114.250 Base-Backbone interact. energy: 1.821 local terms energy: -112.706050 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -613.038757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.161948 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.000 local terms energy: -162.920767 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -602.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.779220 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -169.983 Base-Backbone interact. energy: 0.009 local terms energy: -164.400772 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -595.599971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815030 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.007 local terms energy: -159.115836 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.080554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411259 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.099721 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -51.408 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.315898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992805 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.002 local terms energy: -155.831881 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -574.116979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327362 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.004 local terms energy: -154.109563 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -567.656871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227670 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.001 local terms energy: -148.256369 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -50.006 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -517.432697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.432697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045125 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -139.566 Base-Backbone interact. energy: 0.750 local terms energy: -124.855572 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -477.147651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.966696 (E_RNA) where: Base-Base interactions energy: -360.029 where: short stacking energy: -137.145 Base-Backbone interact. energy: -0.309 local terms energy: -134.628467 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 17.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -464.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.016117 (E_RNA) where: Base-Base interactions energy: -355.773 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.183 local terms energy: -109.059997 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -615.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.365396 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -174.711 Base-Backbone interact. energy: 1.818 local terms energy: -168.939998 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.670 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: 268 Temperature: 0.950000 Total energy: -611.200008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.298852 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.003 local terms energy: -167.278950 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.720964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881876 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.006 local terms energy: -158.580382 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -598.055132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.319327 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.000 local terms energy: -164.625552 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -589.508351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942395 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.046 local terms energy: -163.978406 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -588.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982880 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.396 local terms energy: -155.237503 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -564.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.830147 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.123 local terms energy: -148.717636 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -493.625121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298344 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -141.749 Base-Backbone interact. energy: 0.107 local terms energy: -128.901235 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -512.244206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.244206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563150 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.057 local terms energy: -133.303040 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -494.487503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682952 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.003 local terms energy: -129.352861 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 19.195 (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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.088118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355438 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.008 local terms energy: -166.710686 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.048 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.559000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.559000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780676 (E_RNA) where: Base-Base interactions energy: -440.451 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.003 local terms energy: -160.326139 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.376 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.000799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.083354 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.043 local terms energy: -159.122455 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -52.818 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: 269 Temperature: 1.050000 Total energy: -581.541976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691259 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.002 local terms energy: -157.076843 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.755293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972148 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.008 local terms energy: -163.368160 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.780913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499759 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.010 local terms energy: -137.283892 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -574.938836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.938836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454349 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.005 local terms energy: -150.874308 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842787 (E_RNA) where: Base-Base interactions energy: -365.932 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.124 local terms energy: -138.786986 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -495.973247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625704 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -137.482 Base-Backbone interact. energy: 0.367 local terms energy: -134.809593 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -493.720252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.720252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.189210 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.756 local terms energy: -143.709353 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 21.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -597.435091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570291 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.003 local terms energy: -161.784226 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.837 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -603.477771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.666639 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -170.132 Base-Backbone interact. energy: 0.487 local terms energy: -163.934471 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.960 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.880368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.106296 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.017 local terms energy: -164.166309 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.896 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: 270 Temperature: 1.050000 Total energy: -592.313547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369187 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.005 local terms energy: -159.076901 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -586.666771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942850 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.000 local terms energy: -160.713438 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.774100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011373 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.240 local terms energy: -151.136966 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -572.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193086 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.041 local terms energy: -146.252046 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.809 (S_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: 270 Temperature: 1.250000 Total energy: -505.346090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.346090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911087 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -140.884 Base-Backbone interact. energy: 4.780 local terms energy: -127.203447 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -38.770 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -496.586248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.586248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.049975 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.011 local terms energy: -127.699074 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 18.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -455.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.387888 (E_RNA) where: Base-Base interactions energy: -338.667 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.016 local terms energy: -119.705051 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -607.929725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054642 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.156 local terms energy: -161.000583 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.306487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559443 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.123 local terms energy: -165.791858 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -591.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.605764 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -169.066 Base-Backbone interact. energy: 0.406 local terms energy: -160.591740 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.699919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.699919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867332 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.003 local terms energy: -156.903308 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -585.893490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304319 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.005 local terms energy: -160.702420 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -582.519672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114784 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -151.823015 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.834 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.102165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591958 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.012 local terms energy: -143.954173 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.257 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: 271 Temperature: 1.250000 Total energy: -502.470458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671508 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -150.687 Base-Backbone interact. energy: -0.083 local terms energy: -138.104263 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 18.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -514.101676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043831 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -146.997 Base-Backbone interact. energy: 0.470 local terms energy: -122.388229 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -507.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715278 (E_RNA) where: Base-Base interactions energy: -382.185 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.017 local terms energy: -127.513415 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.423702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.666685 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.010 local terms energy: -165.093328 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -603.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918542 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.001 local terms energy: -160.741779 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.095 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -602.791553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.791553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020402 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.005 local terms energy: -161.108021 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -584.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288149 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.002 local terms energy: -152.366614 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -579.284240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756230 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.004 local terms energy: -148.867191 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.788601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439498 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.003 local terms energy: -158.442893 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -569.846619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242147 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.008 local terms energy: -142.228551 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -50.176 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -491.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054288 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -148.231 Base-Backbone interact. energy: -0.182 local terms energy: -134.304868 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 20.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -518.751590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380747 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.599 local terms energy: -126.105307 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -525.495908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.875625 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.294 local terms energy: -120.258402 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -46.710 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.079002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364079 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.194 local terms energy: -160.187387 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -609.598628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.598628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663851 (E_RNA) where: Base-Base interactions energy: -448.884 where: short stacking energy: -172.703 Base-Backbone interact. energy: 0.469 local terms energy: -161.249232 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.084 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: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.158746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624198 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.000 local terms energy: -165.238766 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -51.315 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -592.244392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514204 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.000 local terms energy: -159.580393 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.526963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778999 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.012 local terms energy: -150.730364 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.242382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756519 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.012 local terms energy: -153.755879 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.502 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -570.715959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159671 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.216 local terms energy: -141.496370 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -532.038896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.038896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618245 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.011 local terms energy: -137.328914 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -507.702367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.702367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380433 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.008 local terms energy: -140.415036 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 20.678 (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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -542.722358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373616 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.002 local terms energy: -127.113254 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -45.946 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -608.286551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.286551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411237 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.291 local terms energy: -170.054056 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133534 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.006 local terms energy: -163.173473 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.133 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: 274 Temperature: 1.000000 Total energy: -594.865490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988444 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.001 local terms energy: -156.841474 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.929 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -593.309095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445782 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.000 local terms energy: -157.874302 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -592.907526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047089 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.013 local terms energy: -160.123239 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -575.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121741 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.006 local terms energy: -157.052929 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -525.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997513 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -143.301 Base-Backbone interact. energy: 0.281 local terms energy: -133.735496 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -40.740 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -566.205203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819621 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -149.570333 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.158 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -541.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114071 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.003 local terms energy: -128.545152 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -50.206 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -468.945588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.945588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895992 (E_RNA) where: Base-Base interactions energy: -352.921 where: short stacking energy: -139.594 Base-Backbone interact. energy: 5.797 local terms energy: -141.772557 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 19.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -605.218643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421046 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.009 local terms energy: -164.665708 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.106545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208481 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -175.377621 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -602.139976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226026 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.041 local terms energy: -157.823598 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -599.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421990 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.000 local terms energy: -162.598522 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -588.331509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397695 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.041 local terms energy: -158.952870 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -571.998138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283758 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.240 local terms energy: -147.292631 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -525.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376962 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.066 local terms energy: -128.773439 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -558.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102430 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.152 local terms energy: -149.678192 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.828155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952800 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.001 local terms energy: -134.386048 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.827 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -483.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948856 (E_RNA) where: Base-Base interactions energy: -371.904 where: short stacking energy: -145.379 Base-Backbone interact. energy: 0.862 local terms energy: -137.907330 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 25.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -611.325860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430920 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -167.561809 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.871482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045401 (E_RNA) where: Base-Base interactions energy: -440.443 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.001 local terms energy: -164.291882 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.240169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481481 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.018 local terms energy: -162.186482 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -588.507619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633170 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -151.232486 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -582.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692060 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.042 local terms energy: -156.239134 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.464 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.579479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.866514 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.001 local terms energy: -146.189761 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -563.158623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442185 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -157.063 Base-Backbone interact. energy: 0.234 local terms energy: -151.964341 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -508.989310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.989310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.441215 (E_RNA) where: Base-Base interactions energy: -377.281 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.094 local terms energy: -133.065713 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.452 (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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -553.147407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626723 (E_RNA) where: Base-Base interactions energy: -409.680 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.003 local terms energy: -143.943862 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -47.417 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -476.120120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.120120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654152 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.006 local terms energy: -127.569988 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 25.534 (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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108488 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -178.313 Base-Backbone interact. energy: -0.046 local terms energy: -162.243873 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.588 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -606.935827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054112 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.212 local terms energy: -167.790053 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.423 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.560438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.351720 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.001 local terms energy: -161.901195 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.288 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -596.192233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.192233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261404 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -160.115424 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -51.115 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.334933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666865 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.005 local terms energy: -155.527544 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -570.698913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895161 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.002 local terms energy: -151.652348 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -567.783048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038058 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.041 local terms energy: -146.759285 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.609037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675293 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.169 local terms energy: -148.364135 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.217 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -490.691587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047391 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.278 local terms energy: -125.425852 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -480.733230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.733230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837454 (E_RNA) where: Base-Base interactions energy: -380.228 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.007 local terms energy: -126.602229 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 26.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.282273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.481510 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.000 local terms energy: -164.351350 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -594.215895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.215895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.312759 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.034 local terms energy: -163.165064 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.543 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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.095719 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.003 local terms energy: -163.592165 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.368 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: 278 Temperature: 1.050000 Total energy: -594.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780677 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.000 local terms energy: -159.198314 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -577.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760433 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.937025 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -592.871050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049414 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.172 local terms energy: -159.335036 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -561.449030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646277 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.158 local terms energy: -153.365866 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.889 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -561.737937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327403 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.000 local terms energy: -150.863008 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -506.101822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347097 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.169 local terms energy: -133.054108 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 22.245 (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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -479.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719083 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.004 local terms energy: -137.255282 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.626284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.626284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.788836 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.003 local terms energy: -163.433462 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.794 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: 279 Temperature: 0.950000 Total energy: -600.731723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160337 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.011 local terms energy: -164.235634 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255012 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.044 local terms energy: -160.163200 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.392664 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.002 local terms energy: -161.278639 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -579.289771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572182 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.001 local terms energy: -157.185686 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -53.023 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -581.722441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798383 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.000 local terms energy: -154.748425 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -567.120890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494141 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.122 local terms energy: -146.148288 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -567.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727126 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -165.690 Base-Backbone interact. energy: 0.417 local terms energy: -141.598815 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -490.385847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.385847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.636409 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.161 local terms energy: -133.807260 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 25.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -519.153875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.035615 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.045 local terms energy: -127.856315 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -608.853076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003162 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.003 local terms energy: -171.848159 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.492 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: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -598.456262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688097 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -167.804 Base-Backbone interact. energy: 0.202 local terms energy: -159.576460 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -601.304254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695625 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -174.317 Base-Backbone interact. energy: -0.004 local terms energy: -162.493052 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -578.315775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747404 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.176 local terms energy: -157.847533 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.173134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290680 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.041 local terms energy: -148.539313 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -576.934009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078950 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.009 local terms energy: -150.693129 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -570.736290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034846 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.127 local terms energy: -147.153015 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -47.557 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -551.761571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062503 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.042 local terms energy: -140.742898 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -529.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153321 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -149.484 Base-Backbone interact. energy: -0.001 local terms energy: -129.664685 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -47.881 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -480.365452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.365452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144164 (E_RNA) where: Base-Base interactions energy: -370.484 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.247 local terms energy: -135.413989 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 25.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -617.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.581715 (E_RNA) where: Base-Base interactions energy: -450.833 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.001 local terms energy: -166.748197 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -593.711175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947743 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.575322 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -596.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848716 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.046 local terms energy: -153.429886 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -591.791464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987728 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.002 local terms energy: -157.634098 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -576.435326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600697 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.006 local terms energy: -156.578786 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.295 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: 281 Temperature: 1.150000 Total energy: -575.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503832 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -167.298 Base-Backbone interact. energy: 3.252 local terms energy: -146.891694 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -51.779 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.629572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233968 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.004 local terms energy: -154.962877 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -535.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515536 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.008 local terms energy: -139.649499 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.188 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: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -550.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465406 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.004 local terms energy: -141.117764 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.328 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -483.594778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.594778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.585462 (E_RNA) where: Base-Base interactions energy: -366.503 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.001 local terms energy: -141.093460 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 23.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.023397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187131 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -165.667794 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -586.448650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673946 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.022 local terms energy: -164.736436 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.767128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.291033 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.067 local terms energy: -162.865859 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -600.724426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884375 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.160442 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -574.927924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393735 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.001 local terms energy: -154.101155 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.876 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -570.698494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793085 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.004 local terms energy: -151.459960 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -49.403 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -569.040933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.285801 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.005 local terms energy: -147.672399 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -567.882278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289901 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.991634 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -554.105161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.105161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.254550 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.166 local terms energy: -147.858358 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.548 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -479.041979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.917212 (E_RNA) where: Base-Base interactions energy: -374.330 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.095 local terms energy: -132.491951 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 27.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -610.522155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764674 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.000 local terms energy: -166.030566 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.779 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.634207 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.009 local terms energy: -170.744893 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -582.927677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341835 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.607 local terms energy: -161.391199 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -586.197763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.197763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378415 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.010 local terms energy: -153.409732 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -593.115383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335833 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.003 local terms energy: -159.887552 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -576.913535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174964 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.045 local terms energy: -153.865226 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.416138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679611 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.065 local terms energy: -141.731573 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -48.787 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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -561.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539934 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.001 local terms energy: -150.372030 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -47.308 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -571.421062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679349 (E_RNA) where: Base-Base interactions energy: -422.402 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.207224 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -464.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647107 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.001 local terms energy: -133.239687 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 26.786 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -616.403669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.479298 (E_RNA) where: Base-Base interactions energy: -449.679 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.240 local terms energy: -166.559932 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.651 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -610.289589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577053 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.000 local terms energy: -166.981568 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -594.074312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697477 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.046 local terms energy: -159.737296 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -51.194 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: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -591.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430670 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -153.371917 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -580.189032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468635 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.001 local terms energy: -157.596472 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -582.514683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958827 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.022 local terms energy: -152.146218 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -579.692868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833439 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -163.261361 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -568.201117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642059 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.002 local terms energy: -153.757094 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -559.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179327 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.156 local terms energy: -156.460732 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.607 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -495.846859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369632 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.007 local terms energy: -139.301472 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 26.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.963637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.963637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.430932 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -174.546 Base-Backbone interact. energy: 1.087 local terms energy: -168.148934 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.974160 (E_RNA) where: Base-Base interactions energy: -445.441 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.004 local terms energy: -164.528976 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.077987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.314573 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.001 local terms energy: -158.784822 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -592.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680930 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.000 local terms energy: -158.770674 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -580.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723566 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.299 local terms energy: -153.269698 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -582.979192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316459 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.003 local terms energy: -151.941726 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.697 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -562.228929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.228929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544966 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.018 local terms energy: -152.066346 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -46.719 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -562.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253336 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.294 local terms energy: -147.503681 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.298 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: 285 Temperature: 1.300000 Total energy: -565.770615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998661 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.516387 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -490.908807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.908807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.124924 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -148.706 Base-Backbone interact. energy: -0.886 local terms energy: -138.817038 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 29.216 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.891834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287511 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.001 local terms energy: -171.040565 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.881 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -599.895713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089740 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.588483 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.357 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -592.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055838 (E_RNA) where: Base-Base interactions energy: -445.968 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.002 local terms energy: -147.085819 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.399835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512847 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.241 local terms energy: -157.501327 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -577.901726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259439 (E_RNA) where: Base-Base interactions energy: -420.857 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.044 local terms energy: -157.358115 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.814 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -581.654288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944264 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.125379 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -570.167947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536774 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.002 local terms energy: -142.547933 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.021 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -555.669219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.934770 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.240 local terms energy: -135.819157 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -564.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.037807 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.003 local terms energy: -147.328951 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -485.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.645537 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -156.364 Base-Backbone interact. energy: 0.112 local terms energy: -123.192616 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 24.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -610.634327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.634327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.847176 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -169.929 Base-Backbone interact. energy: 0.331 local terms energy: -168.755149 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.457 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: 287 Temperature: 0.950000 Total energy: -604.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667323 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.001 local terms energy: -165.621200 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.610 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: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.680764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.680764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941060 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.002 local terms energy: -170.646904 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -51.066 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -596.848991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048651 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.002 local terms energy: -146.989948 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.653 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -590.055473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262699 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.002 local terms energy: -157.637282 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.446 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -579.697444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003979 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.972341 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.810 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -567.733850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081409 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.001 local terms energy: -150.586120 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -547.644543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194995 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.018 local terms energy: -141.622920 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -551.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.287124 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.001 local terms energy: -147.677071 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -491.258811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.258811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.245659 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.066 local terms energy: -143.561909 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 25.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -601.692057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804212 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.687476 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.084 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -605.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827465 (E_RNA) where: Base-Base interactions energy: -448.282 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.005 local terms energy: -157.540044 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.419 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: 288 Temperature: 1.000000 Total energy: -604.755289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.755289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209080 (E_RNA) where: Base-Base interactions energy: -441.681 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.001 local terms energy: -163.526593 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.131517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242939 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.002 local terms energy: -161.658300 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -589.390169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163019 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.002 local terms energy: -155.694899 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -50.899 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: 288 Temperature: 1.150000 Total energy: -587.568691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702740 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.041 local terms energy: -160.399875 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.469451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268684 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.765005 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -570.247429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.742425 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -150.870258 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -567.907339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.907339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320190 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.000 local terms energy: -150.453854 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -497.486404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.486404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.209144 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.002 local terms energy: -133.407599 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 25.723 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.325597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.566101 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.002 local terms energy: -171.028634 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -49.874 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -605.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968108 (E_RNA) where: Base-Base interactions energy: -443.243 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.001 local terms energy: -162.724592 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.204 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -601.184050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.250215 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.000 local terms energy: -158.134913 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -586.602622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.602622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882898 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.003 local terms energy: -151.585017 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -582.959678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330522 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.134 local terms energy: -158.408326 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -578.007068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339478 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.009 local terms energy: -160.492889 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -52.408 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -578.100381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215497 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.004 local terms energy: -157.933751 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -578.573792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912630 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.293 local terms energy: -148.309398 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.895 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: 289 Temperature: 1.300000 Total energy: -556.785603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091973 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.295 local terms energy: -143.481180 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -492.879108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.879108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.526435 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.002 local terms energy: -142.511457 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 30.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.096084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395160 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.296598 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.418 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.345642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497591 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.001 local terms energy: -165.523854 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -51.474 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.288022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340552 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.000 local terms energy: -163.359724 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -50.599 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -591.966627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088901 (E_RNA) where: Base-Base interactions energy: -428.991 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.004 local terms energy: -163.371193 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -587.340353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441451 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.000 local terms energy: -162.100747 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.448 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.439681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706329 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.002 local terms energy: -159.566067 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -571.971071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316250 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.003 local terms energy: -149.157049 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -560.996879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.620265 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.002 local terms energy: -152.567887 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -569.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339934 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.000 local terms energy: -151.062641 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -486.878323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.878323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465253 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.003 local terms energy: -134.282915 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 27.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124187 (E_RNA) where: Base-Base interactions energy: -448.914 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.000 local terms energy: -155.209754 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.824 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.949151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083484 (E_RNA) where: Base-Base interactions energy: -446.526 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.002 local terms energy: -159.554859 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -602.877122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198101 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.002 local terms energy: -158.624950 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -51.916 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -590.829582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990287 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -153.896723 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -584.062453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337133 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.042 local terms energy: -150.096183 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.769 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.592429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748354 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -148.342519 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.744 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -570.970444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.116452 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -164.041 Base-Backbone interact. energy: 0.942 local terms energy: -151.936323 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -575.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972619 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -161.580 Base-Backbone interact. energy: 0.473 local terms energy: -153.419054 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.683 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -557.887285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132130 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.008 local terms energy: -137.977313 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -48.938 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: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -478.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057381 (E_RNA) where: Base-Base interactions energy: -366.854 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.004 local terms energy: -138.198648 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 26.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.984071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984071 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.435561 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.077 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443326 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.003 local terms energy: -162.713369 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -48.490 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -590.538764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.678864 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -155.341003 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -597.122301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406111 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.659039 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.054 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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -587.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.815139 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.002 local terms energy: -151.771333 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -50.463 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -574.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882225 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.354 local terms energy: -152.932525 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -573.798975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341973 (E_RNA) where: Base-Base interactions energy: -421.715 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.625892 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -567.447020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835012 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.002 local terms energy: -161.884306 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -538.966051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275055 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.752 local terms energy: -136.783595 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -497.563595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260727 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.006 local terms energy: -144.242059 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 25.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.029766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055823 (E_RNA) where: Base-Base interactions energy: -451.105 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.001 local terms energy: -156.950045 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -598.027115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299283 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.004 local terms energy: -154.627874 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.185 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -602.125257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467263 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.002 local terms energy: -161.959324 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.737753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885195 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.000 local terms energy: -164.829147 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -579.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624948 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.044 local terms energy: -151.215482 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -577.264915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374066 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.006 local terms energy: -151.058576 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.009 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -569.492677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967513 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -149.556702 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.508 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -560.606230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755925 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.002 local terms energy: -138.998658 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.348949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119734 (E_RNA) where: Base-Base interactions energy: -413.929 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.017 local terms energy: -139.207447 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.052 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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -503.114652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.114652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642300 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.001 local terms energy: -155.044702 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 26.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.377566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682235 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -170.605 Base-Backbone interact. energy: -0.001 local terms energy: -168.674220 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.400222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786374 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.165 local terms energy: -159.502150 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.511791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.511791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700523 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.878954 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.180 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: 294 Temperature: 1.050000 Total energy: -604.775384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854637 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.000 local terms energy: -161.640048 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.587139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098367 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.000 local terms energy: -153.878687 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.836 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -584.215552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687512 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.008 local terms energy: -157.851014 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.255 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -571.595638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939800 (E_RNA) where: Base-Base interactions energy: -414.351 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.156 local terms energy: -157.979427 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -569.006316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420930 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.006 local terms energy: -158.184531 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.993 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -560.328199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819076 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.075 local terms energy: -145.531190 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -49.309 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: 294 Temperature: 1.350000 Total energy: -491.204344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.204344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665059 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.006 local terms energy: -125.559826 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 29.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -609.274203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583315 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.013 local terms energy: -165.656831 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.328814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555100 (E_RNA) where: Base-Base interactions energy: -445.873 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.014 local terms energy: -154.668215 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -595.901031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359100 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.000 local terms energy: -161.171715 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.098 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -593.223398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703950 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.000 local terms energy: -171.622447 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -51.344 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -584.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968977 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.001 local terms energy: -156.390198 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -51.778 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471018 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.000 local terms energy: -152.887603 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.941 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -561.144475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.144475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345444 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.002 local terms energy: -134.270255 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -51.621 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -570.676131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.676131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137810 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -152.091331 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.758894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.758894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858628 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.003 local terms energy: -144.446241 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.746 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -491.718676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.718676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436083 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -141.502 Base-Backbone interact. energy: -0.009 local terms energy: -152.183153 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 27.717 (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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -614.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101051 (E_RNA) where: Base-Base interactions energy: -448.030 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.003 local terms energy: -167.068116 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.874 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -606.456367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797540 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.006 local terms energy: -163.531377 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.314 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: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -599.737205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988827 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.002 local terms energy: -162.654036 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -587.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546422 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.882329 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -49.001 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -574.631991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141329 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.178 local terms energy: -152.422610 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.255 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.071419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297455 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.243 local terms energy: -152.179317 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.349 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -575.346641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608280 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -151.841389 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -554.877979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.009563 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.003 local terms energy: -130.900739 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.209 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -553.942310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380157 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.584 local terms energy: -144.734728 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -497.139101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.823743 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.015 local terms energy: -141.027542 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 26.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326646 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.001 local terms energy: -167.606836 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -48.539 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -605.653424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.653424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895731 (E_RNA) where: Base-Base interactions energy: -446.243 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.001 local terms energy: -159.651870 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.540 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -607.827686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213015 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.066 local terms energy: -170.981795 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.307996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418231 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -165.777 Base-Backbone interact. energy: -1.197 local terms energy: -155.711180 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.064 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -591.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.891854 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.122 local terms energy: -156.820308 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -582.662567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839937 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.000 local terms energy: -157.712174 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897852 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.010 local terms energy: -148.116617 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -559.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536572 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.012 local terms energy: -141.497256 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -554.621672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193951 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.006 local terms energy: -143.903975 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.808 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -501.496215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321516 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.148 local terms energy: -143.554510 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 27.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -616.138845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.310811 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -173.147795 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -603.104265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328632 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.043 local terms energy: -159.603942 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.794798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.794798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217413 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.245 local terms energy: -161.729097 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -591.540190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694343 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -164.112928 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.400551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.400551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703738 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.123 local terms energy: -148.969372 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -581.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860082 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.000 local terms energy: -155.061764 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.036233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282744 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.045 local terms energy: -147.194917 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -565.892999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583450 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.002 local terms energy: -159.338367 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -561.057422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368794 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.004 local terms energy: -141.370087 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -484.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338900 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.002 local terms energy: -132.189682 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 26.529 (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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.438983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.652929 (E_RNA) where: Base-Base interactions energy: -449.044 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.042 local terms energy: -162.567233 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -610.102254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480706 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.001 local terms energy: -166.195585 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -51.192 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -603.732678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005651 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.948056 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.260 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: 299 Temperature: 1.050000 Total energy: -577.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048915 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.000 local terms energy: -152.083407 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -583.631784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091518 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.000 local terms energy: -163.161927 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -560.767373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.767373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279489 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.589 local terms energy: -144.918858 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.340 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -576.527369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951869 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.002 local terms energy: -146.363878 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -564.141715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712051 (E_RNA) where: Base-Base interactions energy: -417.872 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.041 local terms energy: -146.798880 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -560.700001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224271 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.081 local terms energy: -144.750799 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.748 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -503.348992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.464591 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.011 local terms energy: -149.029568 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 26.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -619.566801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639125 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.000 local terms energy: -167.743080 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -620.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.180233 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.042 local terms energy: -171.478738 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.584 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -605.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280098 (E_RNA) where: Base-Base interactions energy: -444.106 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.788 local terms energy: -160.386266 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -53.602 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -583.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391501 (E_RNA) where: Base-Base interactions energy: -435.030 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.002 local terms energy: -148.359742 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.708702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967043 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.002 local terms energy: -158.254470 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -569.291185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411725 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -141.848747 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -578.833128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.895187 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.157 local terms energy: -152.865865 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.873 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.485295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818394 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.198 local terms energy: -150.705046 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -558.561669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938423 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.041 local terms energy: -148.993321 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -490.001907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.001907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.893017 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -139.671013 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 24.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -610.966385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.966385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.139283 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.000 local terms energy: -165.200499 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -607.298386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613283 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.000 local terms energy: -169.831028 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.031868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529836 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.000 local terms energy: -163.071654 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.615827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885092 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.007 local terms energy: -148.978072 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -579.610165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938130 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.001 local terms energy: -150.249120 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.328 (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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -581.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758168 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -152.160041 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -49.759 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -562.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948177 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.000 local terms energy: -157.291992 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -570.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.849948 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.002 local terms energy: -145.150729 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.793 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -572.520749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829413 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.000 local terms energy: -155.695684 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -496.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696408 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.004 local terms energy: -143.628401 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 29.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.581644 (E_RNA) where: Base-Base interactions energy: -445.235 where: short stacking energy: -173.782 Base-Backbone interact. energy: -0.000 local terms energy: -168.346375 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.735 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: 302 Temperature: 0.950000 Total energy: -608.001865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.001865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.195504 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.289 local terms energy: -170.126365 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.684 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: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -602.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493358 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.002 local terms energy: -164.016514 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -574.253797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600506 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.005 local terms energy: -151.519344 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -46.798 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -584.949761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469157 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.322 local terms energy: -161.701857 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.321 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -589.926849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132165 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.862045 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -570.467739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788690 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.045 local terms energy: -148.848511 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -565.160142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551249 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.001 local terms energy: -142.327899 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.821 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -564.156645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451061 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.006 local terms energy: -151.355254 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -489.273830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.867066 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.156 local terms energy: -132.463991 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 28.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -616.225173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.225173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.330175 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.000 local terms energy: -172.298904 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.440670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518001 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.530891 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.827 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: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -607.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453182 (E_RNA) where: Base-Base interactions energy: -434.274 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.002 local terms energy: -173.176827 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.342060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561628 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.003 local terms energy: -157.709399 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.445 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: 303 Temperature: 1.100000 Total energy: -569.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.382205 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.032 local terms energy: -142.674440 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.853 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -571.685175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821919 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.280 local terms energy: -142.290463 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.291 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.011255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263736 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.015 local terms energy: -153.974782 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.937 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -568.560010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719755 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.587 local terms energy: -149.006632 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.741 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -548.236179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575799 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.003 local terms energy: -138.619035 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -45.715 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -513.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152911 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.239 local terms energy: -143.472343 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 27.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.951669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105365 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.002 local terms energy: -164.094168 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -602.395074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690720 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.001 local terms energy: -162.506912 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -51.222 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594888 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.240 local terms energy: -158.500753 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -592.175679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549816 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.006 local terms energy: -152.237541 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.782 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -573.866264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338011 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.005 local terms energy: -144.693212 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -574.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323592 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.000 local terms energy: -139.694681 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.299 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -561.579747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759450 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.001 local terms energy: -144.146133 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.904 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -565.832752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381455 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.162 local terms energy: -154.578472 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -51.652 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: 304 Temperature: 1.300000 Total energy: -555.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.407169 (E_RNA) where: Base-Base interactions energy: -403.286 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.002 local terms energy: -152.119549 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.621 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -480.295387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.676001 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -140.841 Base-Backbone interact. energy: -0.039 local terms energy: -137.282862 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 25.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -610.054496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.054496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.272187 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.001 local terms energy: -168.554178 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.456 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.116290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.200133 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.206 local terms energy: -157.228121 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -599.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195727 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.000 local terms energy: -160.908700 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.423 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: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.154723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.154723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304206 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.004 local terms energy: -163.812028 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -589.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800344 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.002 local terms energy: -164.221995 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.325027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628713 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.042 local terms energy: -150.945741 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -570.684660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975349 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.002 local terms energy: -147.995638 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -570.339611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697482 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.042 local terms energy: -147.853279 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -554.636356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.849430 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.239 local terms energy: -143.495918 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.702 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -491.471914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.471914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636919 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -145.073 Base-Backbone interact. energy: -1.204 local terms energy: -142.411536 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 27.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.678754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.678754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090907 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.002 local terms energy: -172.959392 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -600.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.345809 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.001 local terms energy: -164.545744 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -52.717 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -601.807197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.365588 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -173.079066 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -51.745 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.191749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263333 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.031 local terms energy: -153.915087 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -584.835743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116940 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.002 local terms energy: -164.456893 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.520770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811898 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -162.569 Base-Backbone interact. energy: 0.194 local terms energy: -143.366303 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -561.128861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294193 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.129 local terms energy: -153.380556 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.443 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -570.702293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.702293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054360 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.000 local terms energy: -149.368596 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -559.504172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.026123 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -127.698115 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -47.983 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: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -486.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393686 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.001 local terms energy: -138.337724 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 28.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -609.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.313419 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.002 local terms energy: -169.601518 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -605.465406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.465406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580314 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.004 local terms energy: -155.467535 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.053 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.861473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275089 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.007 local terms energy: -166.435493 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -591.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.986495 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -161.313989 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.383 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: 307 Temperature: 1.100000 Total energy: -568.960140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.397051 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.001 local terms energy: -139.229211 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -562.151617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251534 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -131.460438 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -563.542997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981368 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.140 local terms energy: -146.167104 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -564.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090714 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -137.837662 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -557.151422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.809502 (E_RNA) where: Base-Base interactions energy: -418.620 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.007 local terms energy: -139.553704 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -502.711042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.711042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507183 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.044 local terms energy: -138.342448 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 25.796 (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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -613.316396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.316396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566756 (E_RNA) where: Base-Base interactions energy: -453.292 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.273358 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916324 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.003 local terms energy: -157.516307 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.011247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284081 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -164.330 Base-Backbone interact. energy: 0.557 local terms energy: -159.102050 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -600.680804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087783 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.128 local terms energy: -174.101226 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -583.111355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286860 (E_RNA) where: Base-Base interactions energy: -429.472 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.001 local terms energy: -153.846949 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -566.861101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.861101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003265 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.021 local terms energy: -148.951399 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -578.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.923663 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -144.453910 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.328 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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -567.709913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.341304 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.014 local terms energy: -151.296739 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -44.033 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -557.264229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246756 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.031 local terms energy: -142.489096 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -491.034775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.034775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152650 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.296 local terms energy: -134.796022 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 28.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -607.533391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820206 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.002 local terms energy: -166.489781 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349919 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -171.300 Base-Backbone interact. energy: 1.403 local terms energy: -161.043621 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -50.229 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -604.739714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.739714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.291882 (E_RNA) where: Base-Base interactions energy: -444.296 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.002 local terms energy: -160.993872 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.696 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -581.635750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.099538 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.002 local terms energy: -143.487869 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466040 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.266675 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -569.469375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.469375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874864 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -145.856390 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -568.827913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.827913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308999 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.007 local terms energy: -150.399763 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -548.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.158594 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.014 local terms energy: -136.231672 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.393 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -551.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.294007 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.008 local terms energy: -137.075930 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -485.412801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.612166 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.004 local terms energy: -130.266630 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 25.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -605.793483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043217 (E_RNA) where: Base-Base interactions energy: -431.881 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.616 local terms energy: -173.546585 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.037203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342644 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.001 local terms energy: -164.479480 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.941579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568748 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.165 local terms energy: -167.024807 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -52.309 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -595.645429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.872819 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.043 local terms energy: -157.090218 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -581.946696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090291 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.005 local terms energy: -157.093256 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.082 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -582.007404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.007404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208202 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.163 local terms energy: -158.098180 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.458 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: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -570.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267441 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.001 local terms energy: -143.539925 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.678 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -560.493200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.493200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.031116 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.001 local terms energy: -148.815935 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -491.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568882 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.002 local terms energy: -134.561654 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -538.015886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216415 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.004 local terms energy: -141.059918 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.564316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677183 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.049 local terms energy: -164.487012 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -604.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381478 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.001 local terms energy: -167.835521 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.048 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.733334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772386 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.000 local terms energy: -154.542716 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.848084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.131045 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.707532 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.937 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.620625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783344 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.002 local terms energy: -158.644415 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -579.992099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247060 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.004 local terms energy: -153.400712 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -570.852139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.579121 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.004 local terms energy: -147.728326 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -549.212733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788341 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.315 local terms energy: -138.862481 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -44.762 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -467.464633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.464633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.029591 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.170 local terms energy: -137.806983 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 30.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -550.683196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444193 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.030 local terms energy: -148.676399 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.677812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.785443 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.000 local terms energy: -163.091333 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.666 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.931170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.931170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154281 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.161 local terms energy: -169.102088 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -589.939970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049639 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.003 local terms energy: -155.708261 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -587.647992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835463 (E_RNA) where: Base-Base interactions energy: -433.892 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.001 local terms energy: -153.942811 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -587.931542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024392 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.012 local terms energy: -153.792122 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -566.898984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362863 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.041 local terms energy: -147.307453 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.503157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.236895 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.044 local terms energy: -152.923698 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -545.411767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.411767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790207 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.063 local terms energy: -134.753904 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -49.122 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -565.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368283 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.002 local terms energy: -150.930303 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.473 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.705112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.705112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346135 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.007 local terms energy: -133.409938 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 27.641 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.054409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.054409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094352 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.000 local terms energy: -160.790088 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.428 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.119388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550572 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.015 local terms energy: -161.072742 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.013138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.013138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166723 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.000 local terms energy: -163.305664 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.905240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155817 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.005 local terms energy: -156.769170 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.654 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -581.690974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149227 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.002 local terms energy: -149.658530 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.163 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: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.906003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.906003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157622 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.218 local terms energy: -150.257825 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -565.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.915658 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.002 local terms energy: -152.091132 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -568.074293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266432 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.001 local terms energy: -150.935131 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -46.014 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -557.456902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671096 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.836 local terms energy: -144.751804 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -487.843676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.843676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.097783 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.158 local terms energy: -133.008837 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 27.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.830979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.830979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906605 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.001 local terms energy: -172.340425 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -602.655502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775261 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.005 local terms energy: -161.840081 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -591.564411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.785447 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.001 local terms energy: -157.844608 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.814295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.814295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183650 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.171 local terms energy: -154.210336 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.482 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -588.604889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795920 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.044 local terms energy: -155.638412 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.214 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -588.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716163 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.000 local terms energy: -156.682403 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -559.875654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.213840 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.002 local terms energy: -147.285391 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.240 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: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -563.459293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.720652 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.041 local terms energy: -153.918264 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.458 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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -559.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142120 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.002 local terms energy: -151.795414 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -484.210878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.210878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.026812 (E_RNA) where: Base-Base interactions energy: -365.573 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.002 local terms energy: -145.452056 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 26.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -606.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495964 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.001 local terms energy: -169.726905 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -600.181142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.181142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.802713 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.044 local terms energy: -153.882903 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.792 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -589.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560459 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.006 local terms energy: -152.663225 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.423 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: 315 Temperature: 1.050000 Total energy: -585.964110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280728 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.619786 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -585.195589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660650 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.813 local terms energy: -162.893026 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -567.989435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199529 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -141.441390 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -580.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164624 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -155.699696 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -560.046412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182661 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.005 local terms energy: -149.348452 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -555.290279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.290279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456785 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.001 local terms energy: -136.419071 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -478.199051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.199051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.755465 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.001 local terms energy: -131.070349 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 27.556 (S_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: 316 Temperature: 0.900000 Total energy: -609.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936007 (E_RNA) where: Base-Base interactions energy: -445.783 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.001 local terms energy: -164.207788 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -609.154305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380096 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.000 local terms energy: -160.850957 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.081 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: 316 Temperature: 1.000000 Total energy: -597.568470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.568470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865258 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.282 local terms energy: -166.271673 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.073715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256945 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.005 local terms energy: -155.460828 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -586.627084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070092 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.003 local terms energy: -166.307119 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.888 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -574.922779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323839 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.163 local terms energy: -153.143417 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.216 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: 316 Temperature: 1.200000 Total energy: -562.388640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521036 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.304 local terms energy: -145.521854 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -554.253412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950337 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.578 local terms energy: -137.566654 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -563.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366770 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -140.473897 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -45.447 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -473.895542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.337502 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.048 local terms energy: -129.348127 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 27.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.950988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.044293 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.002 local terms energy: -165.698336 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -605.677983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.762564 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.043 local terms energy: -159.688418 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.085 (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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -603.486144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749306 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.477 local terms energy: -156.022027 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.125142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463996 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.002 local terms energy: -153.926034 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -591.603682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033603 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.002 local terms energy: -160.454987 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -52.636 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: 317 Temperature: 1.150000 Total energy: -579.279596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695095 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.078 local terms energy: -158.377399 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -564.956709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364118 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.002 local terms energy: -140.584455 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -48.821 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -553.991697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.991697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655770 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.007 local terms energy: -144.656731 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.119 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -548.020235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133428 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -154.391 Base-Backbone interact. energy: 0.052 local terms energy: -143.827121 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.248066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415332 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -149.267 Base-Backbone interact. energy: 0.432 local terms energy: -144.055540 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 27.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -603.852055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.071744 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.695424 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.536 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302731 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -178.195 Base-Backbone interact. energy: -0.042 local terms energy: -160.497846 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.243764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416078 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.003 local terms energy: -169.372300 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -584.716005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949939 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.473593 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.341346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638809 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -163.292774 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.982 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.509197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103945 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.382432 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.429840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639775 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.001 local terms energy: -151.181494 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.748 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -560.421440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071212 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.005 local terms energy: -150.989696 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -551.682392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025664 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.651 local terms energy: -143.927449 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -455.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769400 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -145.898 Base-Backbone interact. energy: 0.012 local terms energy: -130.913485 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 29.935 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -609.998501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.171455 (E_RNA) where: Base-Base interactions energy: -450.512 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.337 local terms energy: -159.396711 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.173 (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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -606.285576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595122 (E_RNA) where: Base-Base interactions energy: -445.752 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.002 local terms energy: -160.840919 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -600.523117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872613 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.007 local terms energy: -170.126297 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -52.492 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.044537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.306468 (E_RNA) where: Base-Base interactions energy: -435.488 where: short stacking energy: -172.122 Base-Backbone interact. energy: 0.030 local terms energy: -160.847917 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.545547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855768 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.787 local terms energy: -153.782893 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.490 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: 319 Temperature: 1.150000 Total energy: -576.294823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588206 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.047 local terms energy: -154.971891 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -572.512571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658032 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.003 local terms energy: -148.226590 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -564.712216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029582 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.045 local terms energy: -149.235181 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -570.463543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794146 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.124 local terms energy: -149.191800 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -49.220 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -511.401437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.401437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.733730 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.807513 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 26.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -602.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178496 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.001 local terms energy: -163.528805 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.156 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758364 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.000 local terms energy: -165.891653 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -598.394531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577266 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.323 local terms energy: -152.321083 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.652 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -588.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466198 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -153.117857 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.427719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559260 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.003 local terms energy: -157.544983 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -578.132312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430224 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.576 local terms energy: -153.258510 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -570.975757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267456 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.047 local terms energy: -142.053362 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023691 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.006 local terms energy: -139.665703 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -557.868396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.387991 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.239 local terms energy: -142.986771 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -48.030 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -500.856085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081167 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.007 local terms energy: -143.175350 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 28.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.890334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002411 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.239 local terms energy: -162.287573 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.695 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -606.385216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670712 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.041 local terms energy: -157.841938 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923983 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.786 local terms energy: -156.816694 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -47.369 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -585.610294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824634 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.239 local terms energy: -155.949260 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -588.333518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904887 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.122 local terms energy: -168.166651 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -584.203254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563148 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.000 local terms energy: -159.690983 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -574.204230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374995 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.271 local terms energy: -156.245610 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -564.226094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334962 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.004 local terms energy: -153.751339 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.862 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -556.153825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463366 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -158.380 Base-Backbone interact. energy: 0.526 local terms energy: -144.649919 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -484.939507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.939507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422654 (E_RNA) where: Base-Base interactions energy: -370.016 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.035 local terms energy: -139.371543 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 24.483 (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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -600.621707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767259 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.240 local terms energy: -163.603060 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.633 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -607.352652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.352652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410696 (E_RNA) where: Base-Base interactions energy: -452.161 where: short stacking energy: -176.460 Base-Backbone interact. energy: -0.001 local terms energy: -155.309910 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.467487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818877 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.005 local terms energy: -154.356813 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -597.768647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.932873 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.042 local terms energy: -159.823027 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.820 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -578.674905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.979568 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.002 local terms energy: -151.461543 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -573.714673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491808 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.124 local terms energy: -153.467257 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.412567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691782 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.049 local terms energy: -152.253492 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -574.628051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109917 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.007 local terms energy: -150.958873 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -553.531884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.531884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270857 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.011 local terms energy: -147.833087 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -484.224007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.537767 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.001 local terms energy: -132.397754 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 25.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -612.681630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.681630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972577 (E_RNA) where: Base-Base interactions energy: -442.567 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.000 local terms energy: -170.404659 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.025 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -602.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222590 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.279 local terms energy: -167.279036 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.865971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023931 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.004 local terms energy: -159.223137 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.260180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368084 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.005 local terms energy: -150.960486 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.464498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724971 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.002 local terms energy: -153.153091 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.301501 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.003 local terms energy: -150.236729 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -569.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045213 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.003 local terms energy: -150.582080 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -561.219088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542237 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.052 local terms energy: -138.659492 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -556.843086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393436 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.012 local terms energy: -148.693828 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -493.515661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.259199 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.002 local terms energy: -140.478987 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 25.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.427444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724049 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.122 local terms energy: -166.373598 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -601.305291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.731188 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.002 local terms energy: -172.773879 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -599.674088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732704 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.123 local terms energy: -156.383133 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.185 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -587.127998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470346 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -152.522806 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -46.675 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -587.440188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828765 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.608 local terms energy: -157.489040 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.734 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133833 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -154.860967 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -566.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972838 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -143.918546 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.857 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -563.911775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271360 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -140.817918 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -496.583806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899821 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.003 local terms energy: -138.674458 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 26.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -551.249328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425846 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.003 local terms energy: -146.488546 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -46.621 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.956769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136156 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.282 local terms energy: -170.465839 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.874731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.874731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.216367 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -177.976 Base-Backbone interact. energy: -0.000 local terms energy: -152.440896 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.744 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: 325 Temperature: 1.000000 Total energy: -600.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998963 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.005 local terms energy: -162.423282 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.887220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335382 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -163.066 Base-Backbone interact. energy: 0.759 local terms energy: -153.048064 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -45.541 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -575.336431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474583 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.125 local terms energy: -145.281847 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.889937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.889937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996240 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.002 local terms energy: -140.006290 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -565.822673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042318 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -160.904 Base-Backbone interact. energy: 0.322 local terms energy: -151.489614 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -564.883404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091528 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.008 local terms energy: -145.327870 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -493.438964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848049 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.291 local terms energy: -141.046812 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 28.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -545.177828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760264 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.005 local terms energy: -141.893872 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -602.034920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120946 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.298 local terms energy: -163.209473 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -52.151 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: 326 Temperature: 0.950000 Total energy: -592.568931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746608 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.001 local terms energy: -156.902257 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -586.981938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160586 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.006 local terms energy: -155.142590 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.648 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: 326 Temperature: 1.050000 Total energy: -590.147889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335226 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.003 local terms energy: -160.520026 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.868452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240336 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.485196 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.493 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -585.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438105 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.009 local terms energy: -156.270347 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -50.240 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -568.194635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530292 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.003 local terms energy: -146.547089 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.327542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567979 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.041 local terms energy: -147.881953 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -559.295680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075846 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.011 local terms energy: -146.789907 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -500.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789886 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.014 local terms energy: -140.418882 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 26.067 (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: 327 Temperature: 0.900000 Total energy: -603.440986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638429 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.001 local terms energy: -163.479074 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -52.100 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.797081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955062 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.000 local terms energy: -157.084781 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.160597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.160597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309233 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.041 local terms energy: -161.226581 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.599478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048264 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -164.581606 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -565.684478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095935 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -143.681029 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.486289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627108 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.003 local terms energy: -156.727456 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -49.968 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -570.147615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838469 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.005 local terms energy: -152.187599 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.848 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -559.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.939833 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -144.202266 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -555.408423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565031 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -137.745175 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -482.273694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.312578 (E_RNA) where: Base-Base interactions energy: -371.111 where: short stacking energy: -141.249 Base-Backbone interact. energy: -0.003 local terms energy: -137.198472 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 26.039 (S_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: 328 Temperature: 0.900000 Total energy: -609.141662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481847 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.002 local terms energy: -167.347733 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -53.123 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -598.042417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433183 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.000 local terms energy: -160.639874 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.017 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.504532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612584 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.002 local terms energy: -164.455996 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -594.295747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.602252 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -155.890909 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.459427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.459427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.589077 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.014 local terms energy: -160.314840 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -578.419013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800971 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.000 local terms energy: -155.916060 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.020 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -578.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073087 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.240 local terms energy: -159.697793 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.290 (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: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -556.174447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282688 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.001 local terms energy: -140.346180 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -579.883066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.883066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212855 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.001 local terms energy: -155.284526 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -51.857 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -481.991827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.912094 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.002 local terms energy: -150.218740 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 23.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175193 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.001 local terms energy: -167.355501 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -608.028641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116731 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.122 local terms energy: -171.254002 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268819 (E_RNA) where: Base-Base interactions energy: -440.461 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.806754 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -592.719731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879903 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.575 local terms energy: -167.783183 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.020691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647929 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.080 local terms energy: -158.310304 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.387 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -575.592762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871299 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.013 local terms energy: -154.912755 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -565.307330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649841 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.001 local terms energy: -153.222938 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -45.831 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -555.514351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.040367 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.000 local terms energy: -131.905445 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.774 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -564.818490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.818490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928110 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.165 local terms energy: -142.520295 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -499.010150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767804 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.135 local terms energy: -136.503527 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 29.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -614.826059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.826059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.835149 (E_RNA) where: Base-Base interactions energy: -453.753 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.004 local terms energy: -161.078335 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.944 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -610.527567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.967663 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.042 local terms energy: -170.953535 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -607.661296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928642 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.001 local terms energy: -173.681368 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -583.806971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918803 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.003 local terms energy: -149.997937 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -589.977427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248721 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.002 local terms energy: -160.000610 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -576.106211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288647 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.002 local terms energy: -152.554365 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.187 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -568.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543918 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.943321 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -46.403 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -567.480661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.996054 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.000 local terms energy: -140.731294 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.392 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -489.136757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029211 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -155.831 Base-Backbone interact. energy: 0.066 local terms energy: -121.231106 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 25.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -544.583700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.583700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.204696 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.010 local terms energy: -131.633468 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.049880 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.636 local terms energy: -167.877573 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.114673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554090 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.001 local terms energy: -168.075230 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.956 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.013160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281564 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.223 local terms energy: -158.778468 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -594.678396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.678396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159594 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -164.540065 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -51.094 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.273628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820681 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.249 local terms energy: -159.491961 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.649832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862127 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.571557 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -581.685256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.882209 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -150.760508 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -504.782578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.782578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775825 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.010 local terms energy: -148.387405 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 25.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -560.917275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.917275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.380831 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.239 local terms energy: -140.026545 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -540.236659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759306 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.013 local terms energy: -137.813677 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.868903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150138 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.280 local terms energy: -167.778833 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.461816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729577 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.323301 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.133037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264260 (E_RNA) where: Base-Base interactions energy: -433.176 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.009 local terms energy: -164.078941 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -588.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752636 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.167 local terms energy: -158.766414 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -595.680103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970469 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.003 local terms energy: -168.337122 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.993 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: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -570.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458927 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.003 local terms energy: -143.931375 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -518.587867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.832712 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.165 local terms energy: -143.428240 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 26.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -565.839141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662264 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.280 local terms energy: -155.811759 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -553.353066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515015 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.377 local terms energy: -138.257442 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -547.511034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.511034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980580 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.280 local terms energy: -142.458143 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.338 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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.639231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.639231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.714322 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -170.863958 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.895395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163229 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -166.481237 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -48.664 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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -602.642057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.933096 (E_RNA) where: Base-Base interactions energy: -442.621 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.003 local terms energy: -160.309168 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -49.319 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -610.182300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.837679 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.175 local terms energy: -172.160933 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.516 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -586.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019989 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.001 local terms energy: -153.443513 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.960 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -570.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478665 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -143.742666 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -510.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944481 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.000 local terms energy: -150.327379 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 28.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -562.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655348 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.003 local terms energy: -153.719533 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -551.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.747884 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.005 local terms energy: -135.972920 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -541.793578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.793578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567736 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.011 local terms energy: -139.094476 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.372 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285371 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.012 local terms energy: -167.253866 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -51.463 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: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -595.843901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911200 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.001 local terms energy: -161.710921 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -600.022322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184168 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.002 local terms energy: -162.409319 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.025 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -599.650767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.891722 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.002 local terms energy: -167.142102 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.452654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776940 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.003 local terms energy: -156.395374 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -570.849628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582735 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -148.924157 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.996972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.617571 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.496979 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.227 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -508.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649949 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -149.840 Base-Backbone interact. energy: 2.240 local terms energy: -150.006823 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 27.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -552.024235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544610 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.239 local terms energy: -148.976329 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -551.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604514 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.298 local terms energy: -151.533611 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.988947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262802 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.006 local terms energy: -166.085130 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.289802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592677 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.575 local terms energy: -162.574678 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.068 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -590.903651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.218861 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.041 local terms energy: -158.216268 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -50.161 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.609191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059055 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.058 local terms energy: -161.453595 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.209 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -582.258789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503679 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.123 local terms energy: -148.180032 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.320 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: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -579.309620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.309620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747437 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.003 local terms energy: -149.754201 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.511 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -586.257472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418635 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.000 local terms energy: -151.523229 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.590022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834226 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.047 local terms energy: -149.568933 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.941 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -484.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735996 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.010 local terms energy: -134.560944 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 29.177 (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: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -550.480059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810490 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.001 local terms energy: -139.920734 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -612.727348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.727348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.045722 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -175.287 Base-Backbone interact. energy: -0.002 local terms energy: -165.904222 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -601.836075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154340 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.025 local terms energy: -162.531380 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.015 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -594.544416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.778473 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.001 local terms energy: -161.211142 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.427116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599989 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.215471 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.903 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -573.844956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439994 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.056182 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.630 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -572.361265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683434 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -146.368451 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.844 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.231811 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.290 local terms energy: -156.326306 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -566.568297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914126 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.169 local terms energy: -148.884554 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -550.532259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.532259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828184 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.002 local terms energy: -135.437063 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.140 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -484.064842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214666 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.011 local terms energy: -134.290472 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 27.150 (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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -605.815428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.005028 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.043 local terms energy: -163.948641 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.662 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -608.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393592 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.001 local terms energy: -167.376822 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.016387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479680 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -159.308104 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.221339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467303 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.001 local terms energy: -154.229747 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -51.484 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: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.805356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968306 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.000 local terms energy: -150.203291 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.817558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060489 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.239 local terms energy: -151.839757 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -570.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615642 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.001 local terms energy: -147.487154 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -551.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317490 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.007 local terms energy: -140.799873 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.409 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -544.944464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.944464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889196 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.002 local terms energy: -131.520650 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -493.234804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541753 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.012 local terms energy: -143.283984 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 29.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -618.107589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.202368 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.003 local terms energy: -173.419641 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.991 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662739 (E_RNA) where: Base-Base interactions energy: -450.845 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.003 local terms energy: -154.814558 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.657 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.653038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.862352 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.007 local terms energy: -161.557836 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.171529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.171529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331754 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.157 local terms energy: -156.542370 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.081267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.081267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583091 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.001 local terms energy: -156.104076 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -557.850194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068570 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.007 local terms energy: -139.018805 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -569.390078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804115 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.002 local terms energy: -156.829325 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -555.661635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.352006 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.003 local terms energy: -138.779697 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.955 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -544.794659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.414576 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.000 local terms energy: -149.661863 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -45.858 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -483.566742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467438 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.602 local terms energy: -134.107744 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 26.901 (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: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -612.111366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.384254 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.006 local terms energy: -170.060270 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -600.062664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169498 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.002 local terms energy: -157.053432 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.632595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778259 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.001 local terms energy: -161.188116 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -595.177943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755277 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.003 local terms energy: -164.599973 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -580.387654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.607586 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.009 local terms energy: -148.349229 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.948770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212053 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.000 local terms energy: -151.303385 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.629 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -558.039605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942416 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.042 local terms energy: -147.462005 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -558.384535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726061 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.308 local terms energy: -148.164506 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -553.178385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909064 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.001 local terms energy: -141.753293 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -484.306734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488361 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -150.757 Base-Backbone interact. energy: 2.606 local terms energy: -140.557331 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 29.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -613.201815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.201815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.309310 (E_RNA) where: Base-Base interactions energy: -449.542 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.000 local terms energy: -163.766912 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.089 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -596.167237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824478 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -168.865 Base-Backbone interact. energy: 1.557 local terms energy: -164.290546 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.282186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867397 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.002 local terms energy: -158.701278 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.253400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452889 (E_RNA) where: Base-Base interactions energy: -424.191 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.132 local terms energy: -164.129828 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -586.755882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201441 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.000 local terms energy: -148.833362 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -556.814871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185207 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.010 local terms energy: -132.510456 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -560.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110094 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.004 local terms energy: -144.122196 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -555.155905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802012 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.001 local terms energy: -144.093794 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -485.773235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.773235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.308430 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.006 local terms energy: -136.605982 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 27.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -545.463075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705765 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.019 local terms energy: -146.477646 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.642594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241932 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.007 local terms energy: -160.133141 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -601.025361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151108 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.041 local terms energy: -160.656698 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.226 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399091 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -155.737272 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -596.010979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.010979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199055 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.003 local terms energy: -158.640484 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -577.060019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302889 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.002 local terms energy: -150.716665 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.289 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -574.493915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716367 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.007 local terms energy: -146.330422 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -565.291091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708980 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.732 local terms energy: -140.611372 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -560.770720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092233 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.004 local terms energy: -144.006242 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.627 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: 341 Temperature: 1.300000 Total energy: -478.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.716134 (E_RNA) where: Base-Base interactions energy: -371.736 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.001 local terms energy: -132.377715 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 25.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -542.836675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.836675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571930 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.300 local terms energy: -142.782246 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -49.169 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610227 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.007 local terms energy: -163.499922 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.070 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.392066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577015 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.017 local terms energy: -163.768033 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.635833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028911 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.031 local terms energy: -167.184444 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.088239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199921 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.450041 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -594.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273375 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.005 local terms energy: -165.847256 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -578.132857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270460 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.028 local terms energy: -147.207963 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -564.157974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.157974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582929 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.015 local terms energy: -141.846860 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -561.128456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.128456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438563 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.160 local terms energy: -147.843300 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -564.148757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157512 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.002 local terms energy: -141.925800 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.047 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -453.342382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.342382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.574047 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.001 local terms energy: -129.047237 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 25.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.841743 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.004 local terms energy: -165.107524 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.805 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: 343 Temperature: 0.950000 Total energy: -602.016926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362130 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.002 local terms energy: -174.326484 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -599.534523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839606 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.010793 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -581.605718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722541 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.175 local terms energy: -147.878047 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.194 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.038814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690141 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.278 local terms energy: -159.520927 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.041 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -571.183468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493180 (E_RNA) where: Base-Base interactions energy: -419.257 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.157 local terms energy: -152.078733 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -45.784 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.302758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709458 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.036 local terms energy: -155.709944 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.576 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -558.185684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546492 (E_RNA) where: Base-Base interactions energy: -412.017 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.006 local terms energy: -146.523574 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.122 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -555.726080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200949 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.009 local terms energy: -147.197283 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.475 (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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -487.208028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.208028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.499314 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.697 local terms energy: -138.486231 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 29.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -614.204015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.418841 (E_RNA) where: Base-Base interactions energy: -449.390 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.279 local terms energy: -164.749340 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.636523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785769 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.003 local terms energy: -160.519128 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -603.701914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754490 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.042 local terms energy: -170.868472 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.980 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -579.027204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.027204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382210 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.003 local terms energy: -151.324624 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.437 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.256323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477394 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.001 local terms energy: -143.429131 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -582.874530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993244 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.328182 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.173846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604152 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -147.478094 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -570.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771771 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.128 local terms energy: -155.271209 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.266 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: 344 Temperature: 1.300000 Total energy: -484.330757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.330757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.947671 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.001 local terms energy: -143.279242 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 27.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -528.084322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618714 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.001 local terms energy: -138.162021 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.686013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.686013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981586 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.000 local terms energy: -168.062846 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.951366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.291542 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.157 local terms energy: -165.673976 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.361 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.463585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773192 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.042 local terms energy: -155.920844 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -584.042744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210595 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.003 local terms energy: -152.844064 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.816725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871137 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.005 local terms energy: -158.353952 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.342781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463083 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -155.281 Base-Backbone interact. energy: 0.061 local terms energy: -159.738901 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.064 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -567.386402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493263 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.002 local terms energy: -139.034479 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -553.703194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111213 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.039 local terms energy: -146.006378 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -495.914419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.914419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089076 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.242 local terms energy: -128.689597 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 26.175 (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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -549.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.307070 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -152.285 Base-Backbone interact. energy: 0.059 local terms energy: -144.765872 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -49.050 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.756962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.013659 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.041 local terms energy: -170.040489 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.195890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.411684 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.000 local terms energy: -173.067298 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -52.265 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -591.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334370 (E_RNA) where: Base-Base interactions energy: -443.526 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -148.133051 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570637 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.083 local terms energy: -158.205263 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -573.590827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745195 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.640603 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -580.133043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627943 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.001 local terms energy: -149.033091 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -560.431517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935344 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.042 local terms energy: -151.407299 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.480 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -555.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763115 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.012 local terms energy: -140.781513 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.385 (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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -549.865106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384684 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.001 local terms energy: -135.726716 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -46.470 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -477.540979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017334 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -158.132 Base-Backbone interact. energy: 5.692 local terms energy: -123.443853 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 27.476 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.829360 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -175.580 Base-Backbone interact. energy: -0.001 local terms energy: -166.310817 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -607.968260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582584 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.001 local terms energy: -168.993823 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.183 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.684087 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.008 local terms energy: -156.129518 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.595528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.595528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819664 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.249 local terms energy: -159.900768 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -584.117133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721728 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.006 local terms energy: -158.591212 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -573.548967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.548967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705289 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.009 local terms energy: -149.690535 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.290025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003763 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.016 local terms energy: -151.356336 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -570.782502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211790 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.005 local terms energy: -142.142625 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.449432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722094 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.001 local terms energy: -133.476424 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -485.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929404 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.097 local terms energy: -127.569718 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 26.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -613.595883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.595883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.634172 (E_RNA) where: Base-Base interactions energy: -449.123 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.041 local terms energy: -164.470064 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.653 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -606.332852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.332852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929141 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.003 local terms energy: -159.032294 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -589.380613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697383 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.041 local terms energy: -157.312441 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743862 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.010 local terms energy: -157.022539 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.450449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558388 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.375516 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -561.643139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936162 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.285 local terms energy: -143.455980 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -46.937 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -561.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732584 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.001 local terms energy: -151.855304 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.437 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -557.286261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747243 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.006 local terms energy: -126.399600 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -562.727737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.727737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866887 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -138.711698 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -496.293361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.293361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222328 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.001 local terms energy: -146.551432 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 26.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.789784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948726 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.000 local terms energy: -174.730405 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.849244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051453 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.003 local terms energy: -161.366517 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.547 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: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -601.992585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041975 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.000 local terms energy: -159.240621 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -585.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082438 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.003 local terms energy: -160.163075 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -571.087560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.187288 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.388 Base-Backbone interact. energy: 0.132 local terms energy: -144.744370 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -562.450986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673279 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.002 local terms energy: -137.011226 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -574.088485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237751 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.096 local terms energy: -148.792868 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -560.223130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068563 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.002 local terms energy: -139.991654 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -47.845 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -539.398727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.607796 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.001 local terms energy: -118.604688 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -474.011014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.056211 (E_RNA) where: Base-Base interactions energy: -356.630 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.002 local terms energy: -145.429158 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 28.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.374410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.374410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535305 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.576 local terms energy: -171.375043 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.770661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.770661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053849 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.122 local terms energy: -171.776228 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.782 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -594.258988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755865 (E_RNA) where: Base-Base interactions energy: -450.643 where: short stacking energy: -176.744 Base-Backbone interact. energy: -0.001 local terms energy: -144.111986 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.860091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163641 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.576 local terms energy: -154.971936 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.806369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.806369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966828 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.616 local terms energy: -144.530744 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964834 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -148.074302 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -575.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843325 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.042 local terms energy: -149.210830 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -557.830320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479831 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.001 local terms energy: -142.462839 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -552.614284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.614284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800603 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.003 local terms energy: -132.393092 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -49.218 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -500.578415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.542978 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.288 local terms energy: -129.552050 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 31.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -607.966870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074880 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.002 local terms energy: -159.560648 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -605.895694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.895694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018007 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -162.360518 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -605.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065494 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.001 local terms energy: -166.354702 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -594.622513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704668 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.001 local terms energy: -157.585197 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -48.990 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: 351 Temperature: 1.100000 Total energy: -576.219591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459402 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -146.109430 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.198 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.050364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289546 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.029 local terms energy: -156.934933 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -557.543767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754410 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.001 local terms energy: -144.771947 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.018 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -555.392287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.881764 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.527 local terms energy: -146.869013 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -551.077564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351777 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.577 local terms energy: -149.504287 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -486.502791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.502791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144790 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.001 local terms energy: -124.439825 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 26.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -610.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273354 (E_RNA) where: Base-Base interactions energy: -445.380 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.009 local terms energy: -164.884086 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.101 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.523808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944421 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -174.275 Base-Backbone interact. energy: -0.001 local terms energy: -167.802437 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.212151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455924 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -160.260837 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.123165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426077 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.613037 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749699 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.000 local terms energy: -159.395773 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -568.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.682981 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.217 local terms energy: -154.407100 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -49.981 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -571.954312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107252 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.002 local terms energy: -160.762664 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -570.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381426 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -159.702 Base-Backbone interact. energy: 0.365 local terms energy: -156.381527 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.921 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: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -547.305736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.305736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576423 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.001 local terms energy: -139.585334 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -481.221516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.221516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.128489 (E_RNA) where: Base-Base interactions energy: -368.749 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.009 local terms energy: -137.370235 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 24.907 (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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -619.207252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.207252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.267266 (E_RNA) where: Base-Base interactions energy: -452.829 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.003 local terms energy: -166.435151 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.076967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343160 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.216 local terms energy: -156.658124 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.837 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -605.497134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676505 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.002 local terms energy: -161.160179 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.259 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: 353 Temperature: 1.050000 Total energy: -596.323807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587118 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.257308 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -50.516 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -590.510904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755580 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -166.653 Base-Backbone interact. energy: 0.310 local terms energy: -149.606270 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.793686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009847 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.002 local terms energy: -153.131959 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.179116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634109 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.042 local terms energy: -146.144775 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -562.890665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495658 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.016 local terms energy: -149.853076 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -558.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802565 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.003 local terms energy: -141.578144 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.290 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: 353 Temperature: 1.350000 Total energy: -486.347100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.347100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.629970 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -153.084 Base-Backbone interact. energy: 0.283 local terms energy: -134.800314 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 24.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175260 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -176.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.481269 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.226 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.483691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766890 (E_RNA) where: Base-Base interactions energy: -447.990 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.044 local terms energy: -151.732530 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.704 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -601.206090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748218 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -167.855375 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -587.377244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618255 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.003 local terms energy: -156.776954 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -591.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791225 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.004 local terms energy: -160.144152 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -576.967928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328423 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.011 local terms energy: -156.228284 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -564.411903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.924967 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.010 local terms energy: -148.970911 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -572.290314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841995 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.000 local terms energy: -146.093423 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.168 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -559.646092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055569 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -130.510658 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -46.500 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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -473.436758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779491 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.155 local terms energy: -139.537909 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 32.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.161940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.161940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.305126 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -176.066 Base-Backbone interact. energy: -0.007 local terms energy: -163.054419 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -51.780 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855187 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.003 local terms energy: -158.940010 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -52.351 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: 355 Temperature: 1.000000 Total energy: -599.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.415492 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.002 local terms energy: -158.168856 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.427785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583063 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.002 local terms energy: -157.742715 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -586.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919421 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.003 local terms energy: -158.841360 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -579.170477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264276 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.001 local terms energy: -148.576869 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -566.818580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987813 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.156 local terms energy: -157.057564 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.293 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: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -571.798523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031602 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.002 local terms energy: -147.685657 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -49.041 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: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -546.856933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507056 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.002 local terms energy: -126.519615 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -490.108889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.108889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798244 (E_RNA) where: Base-Base interactions energy: -370.437 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.002 local terms energy: -147.048127 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 24.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.162089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.162089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260694 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.001 local terms energy: -164.826696 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -52.954 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -609.035256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226112 (E_RNA) where: Base-Base interactions energy: -436.783 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.001 local terms energy: -172.732711 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -604.386865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536853 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.002 local terms energy: -163.223130 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.950 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.134201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.134201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459478 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.001 local terms energy: -155.874890 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.762842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199102 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -168.956 Base-Backbone interact. energy: -0.001 local terms energy: -153.886913 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -584.198696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.198696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350568 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -158.520726 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -49.303 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -585.003958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206443 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.002 local terms energy: -161.352715 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -51.230 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -556.748817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.748817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874515 (E_RNA) where: Base-Base interactions energy: -416.924 where: short stacking energy: -156.573 Base-Backbone interact. energy: 0.198 local terms energy: -140.149160 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -478.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.993305 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.005 local terms energy: -113.789699 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 25.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -550.310861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.310861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894587 (E_RNA) where: Base-Base interactions energy: -398.440 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.041 local terms energy: -152.413678 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.120 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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -617.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.680165 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.000 local terms energy: -166.505610 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.526 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -607.460952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.460952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695906 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.002 local terms energy: -169.633780 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -604.367566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607107 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.002 local terms energy: -169.348518 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249621 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.075 local terms energy: -161.336711 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.320 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -579.804983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918528 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.042 local terms energy: -150.097549 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.196 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -584.809927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078542 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.129 local terms energy: -164.152129 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -562.782200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075630 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.411 local terms energy: -142.381601 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -565.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580834 (E_RNA) where: Base-Base interactions energy: -417.082 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.004 local terms energy: -148.494498 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.476 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -507.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256034 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.579 local terms energy: -147.763745 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 26.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -556.184305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965863 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.371 local terms energy: -150.620026 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.230414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529220 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.014 local terms energy: -165.315473 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.440023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.440023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635938 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.003 local terms energy: -166.112808 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -603.232526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305259 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.289021 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -603.715983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327150 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.056 local terms energy: -163.812784 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.164 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -582.265570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480521 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.242 local terms energy: -148.268009 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.092 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -570.546829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786939 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.002 local terms energy: -147.635172 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -576.680758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195269 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.015 local terms energy: -158.929638 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.995 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -563.257756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.257756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801948 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.259 local terms energy: -144.093586 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -541.032475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247987 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.156 local terms energy: -145.428815 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 1.216 (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: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -495.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.331048 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -157.249 Base-Backbone interact. energy: 0.008 local terms energy: -132.965233 where: bonds (distance) C4'-P energy: -6.974 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 28.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.938732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228876 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.001 local terms energy: -158.822010 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -612.589408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.678842 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.000 local terms energy: -168.478299 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.248 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: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -601.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.085458 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.000 local terms energy: -159.392697 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -585.704469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765811 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.041 local terms energy: -156.716021 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.475 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -584.367972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.367972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612918 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.024 local terms energy: -163.033684 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.870 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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.551601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.551601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956130 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.006 local terms energy: -149.073972 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -572.991906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.203914 (E_RNA) where: Base-Base interactions energy: -423.887 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.003 local terms energy: -149.314317 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -554.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.634743 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.012 local terms energy: -141.559958 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -49.085 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -565.446962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044389 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -152.090147 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.029 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: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -486.480751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.480751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212934 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.131 local terms energy: -138.009827 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 27.732 (S_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: 360 Temperature: 0.900000 Total energy: -608.430099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.430099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555448 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.001 local terms energy: -163.346362 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -604.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182580 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.001 local terms energy: -163.585197 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140400 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.002 local terms energy: -156.740562 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.698 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -582.477265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984070 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.325 local terms energy: -160.583657 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.384 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -581.725946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.863084 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -161.260 Base-Backbone interact. energy: 0.561 local terms energy: -157.761933 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.829 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: 360 Temperature: 1.150000 Total energy: -575.859589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064883 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -146.420171 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -571.775181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179489 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -160.100 Base-Backbone interact. energy: 0.858 local terms energy: -158.872022 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.370 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -574.605728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904877 (E_RNA) where: Base-Base interactions energy: -425.983 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.280 local terms energy: -148.642224 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -547.006403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.006403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216390 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.001 local terms energy: -149.352000 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -494.203433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294538 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.014 local terms energy: -136.307544 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 27.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -617.342245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.342245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.484404 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -173.654928 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -605.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483573 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.000 local terms energy: -158.425492 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723814 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.047 local terms energy: -162.623342 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -586.508573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808360 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.058 local terms energy: -155.203413 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -597.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571329 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.633699 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.924 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: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -583.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694457 (E_RNA) where: Base-Base interactions energy: -431.153 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.002 local terms energy: -152.539884 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -566.361656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639697 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -142.449217 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.108 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: 361 Temperature: 1.250000 Total energy: -562.534891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073528 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -158.106 Base-Backbone interact. energy: -0.005 local terms energy: -147.635555 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.754 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -527.856181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.856181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129249 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.079 local terms energy: -127.377422 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -42.536 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: 361 Temperature: 1.350000 Total energy: -491.172229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.172229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142696 (E_RNA) where: Base-Base interactions energy: -378.502 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.005 local terms energy: -139.635440 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 26.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.936759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.246830 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.280 local terms energy: -166.131394 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.995819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.995819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.065884 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -162.933790 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -614.451036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.451036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.566988 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.000 local terms energy: -172.870352 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -602.707974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.799922 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.000 local terms energy: -164.792295 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.560 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: 362 Temperature: 1.100000 Total energy: -586.992340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200925 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -150.858968 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.745 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -585.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961235 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -166.531 Base-Backbone interact. energy: 0.147 local terms energy: -156.684201 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.581859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.581859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734060 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.016 local terms energy: -146.399995 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.905 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: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -551.074984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.074984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355791 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.416 local terms energy: -128.850837 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -47.485 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -540.559672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550978 (E_RNA) where: Base-Base interactions energy: -415.486 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.003 local terms energy: -126.061450 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -48.152 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: 362 Temperature: 1.350000 Total energy: -471.280604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.280604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727961 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.016 local terms energy: -133.662126 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 25.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -605.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093880 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -176.371 Base-Backbone interact. energy: -0.000 local terms energy: -164.392214 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -608.033746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.033746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295227 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.006 local terms energy: -170.216017 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -52.288 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.784698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195037 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.016 local terms energy: -157.309365 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -594.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582878 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.257713 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.040 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -590.642272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775182 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.492232 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.591 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -579.006806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182179 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.291 local terms energy: -156.385130 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.601 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.972309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420145 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -147.051413 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -562.085424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992604 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.011 local terms energy: -146.622890 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -556.119824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773956 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.002 local terms energy: -139.635584 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -469.099030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.099030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.115110 (E_RNA) where: Base-Base interactions energy: -374.799 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.014 local terms energy: -119.302823 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 25.016 (S_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: 364 Temperature: 0.900000 Total energy: -615.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.056958 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.213 local terms energy: -172.101889 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -610.860753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.097622 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.001 local terms energy: -170.181944 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.466 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: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -597.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475479 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.000 local terms energy: -156.343008 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -583.334370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462091 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.003 local terms energy: -148.438165 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312229 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.004 local terms energy: -150.494563 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.693624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253830 (E_RNA) where: Base-Base interactions energy: -420.682 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.361 local terms energy: -156.210804 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -574.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453877 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -161.855 Base-Backbone interact. energy: 0.699 local terms energy: -147.911824 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -554.248500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.533141 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.011 local terms energy: -143.137619 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -560.926938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.926938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186682 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.000 local terms energy: -148.756738 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.515 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -481.617412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.617412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851624 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.577 local terms energy: -137.578715 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 25.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773954 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -164.138000 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -602.204786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569213 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.006 local terms energy: -161.610895 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -600.110827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.110827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334254 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.000 local terms energy: -163.959709 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -582.411987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774466 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.170 local terms energy: -154.594357 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -575.083983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412160 (E_RNA) where: Base-Base interactions energy: -427.431 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.239 local terms energy: -147.742227 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -579.833513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354032 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.001 local terms energy: -158.164580 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.147874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408409 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.006 local terms energy: -157.248384 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -556.732649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149947 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.020 local terms energy: -142.601535 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.408 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -559.219695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.495073 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.020 local terms energy: -148.939499 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -482.159360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.159360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.295975 (E_RNA) where: Base-Base interactions energy: -364.389 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.015 local terms energy: -145.891898 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 28.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.138357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.138357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.663180 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.000 local terms energy: -169.103149 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.086987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198528 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.613392 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.238 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: 366 Temperature: 1.000000 Total energy: -593.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663973 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.637964 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.860638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952475 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.000 local terms energy: -146.408626 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.408 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -576.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442422 (E_RNA) where: Base-Base interactions energy: -420.355 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.013 local terms energy: -157.074986 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.642 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.295078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934181 (E_RNA) where: Base-Base interactions energy: -424.001 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.008 local terms energy: -150.924717 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -552.199291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457724 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.001 local terms energy: -145.491020 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -565.078963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528662 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.127 local terms energy: -146.355165 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.931 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -567.207977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331999 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.529 local terms energy: -142.557274 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -477.652423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.652423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736891 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.015 local terms energy: -127.642402 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 25.084 (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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -616.268691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.268691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802865 (E_RNA) where: Base-Base interactions energy: -446.086 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.001 local terms energy: -171.725199 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -597.697818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855773 (E_RNA) where: Base-Base interactions energy: -441.863 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.002 local terms energy: -156.078616 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.434555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694137 (E_RNA) where: Base-Base interactions energy: -431.730 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.041 local terms energy: -165.923392 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.782234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115273 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.011 local terms energy: -141.919897 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -52.028 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -590.017485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107878 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.000 local terms energy: -156.474593 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -569.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659292 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.042 local terms energy: -156.529568 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.872234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164055 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.004 local terms energy: -144.104167 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -46.038 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -570.328394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570998 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.335019 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.705611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025905 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.292 local terms energy: -143.153907 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -477.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812697 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.010 local terms energy: -126.478913 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 25.551 (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: 368 Temperature: 0.900000 Total energy: -612.308512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495022 (E_RNA) where: Base-Base interactions energy: -451.653 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.841010 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.987 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.509638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693374 (E_RNA) where: Base-Base interactions energy: -445.193 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.000 local terms energy: -157.499763 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -592.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.107868 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.006 local terms energy: -150.865541 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.030 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -593.361113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676784 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.001 local terms energy: -157.922829 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -575.993947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117552 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.123 local terms energy: -153.502013 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -578.433645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595460 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.003 local terms energy: -139.171311 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -565.278885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449826 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.001 local terms energy: -145.565585 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -577.649818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884748 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.240 local terms energy: -153.051771 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.050 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -554.587129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480587 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.002 local terms energy: -134.906607 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -482.969993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.969993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.229991 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -148.343 Base-Backbone interact. energy: 1.133 local terms energy: -137.998534 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 31.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.498269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698908 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.001 local terms energy: -159.160617 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -599.826542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058104 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.003 local terms energy: -157.178078 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -595.830095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.830095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078662 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -167.465 Base-Backbone interact. energy: 0.364 local terms energy: -154.759884 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -590.346116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485175 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.000 local terms energy: -156.580763 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -584.878350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053176 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.001 local terms energy: -153.858142 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -584.560446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680723 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.003 local terms energy: -155.049293 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -567.407551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780360 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.003 local terms energy: -149.195604 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -563.303425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587079 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.048 local terms energy: -137.164547 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.230 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -551.693258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932282 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.008 local terms energy: -140.855078 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -486.813049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.813049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780669 (E_RNA) where: Base-Base interactions energy: -382.083 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.014 local terms energy: -132.684029 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 27.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.025468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116938 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.012 local terms energy: -160.501230 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.245 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -612.351776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.407768 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.003 local terms energy: -167.895168 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -598.150569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240686 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -159.458259 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -600.429771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953247 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.004 local terms energy: -163.735041 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.244 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -588.409433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980072 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.158 local terms energy: -154.549616 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -569.482578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058988 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.010 local terms energy: -149.653947 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -47.897 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: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -577.099956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356557 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -151.829982 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810301 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.104 local terms energy: -143.615097 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -552.916868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547759 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -137.068688 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -489.819744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.098166 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.061 local terms energy: -138.740310 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 24.278 (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: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209180 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.043 local terms energy: -166.305394 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.898 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: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -601.179212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.179212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319285 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.001 local terms energy: -164.995843 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -601.247193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.247193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307385 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.001 local terms energy: -157.700392 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -590.968863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198037 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.054 local terms energy: -157.645785 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.933831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571172 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.000 local terms energy: -163.892964 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.865615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925385 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.004 local terms energy: -149.262213 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.119 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -579.675930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872182 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.123 local terms energy: -167.863698 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.885 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -570.400797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519731 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.125 local terms energy: -148.032533 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.287 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: 371 Temperature: 1.300000 Total energy: -550.733198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607534 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.280 local terms energy: -150.487870 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -485.864771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.864771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509752 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.020 local terms energy: -134.134088 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 22.645 (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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -601.095339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.095339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308490 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.003 local terms energy: -158.470778 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -599.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472772 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.334 local terms energy: -158.177668 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.196936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764898 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -158.014143 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.461 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -591.200433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.200433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.941378 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.331 local terms energy: -167.888090 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -591.996674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.325617 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.041 local terms energy: -164.621160 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -585.561242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723120 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.001 local terms energy: -150.952336 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -579.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935827 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -160.808 Base-Backbone interact. energy: 0.474 local terms energy: -154.735937 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -569.216459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450517 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.214 local terms energy: -147.233287 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -561.134903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619853 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.001 local terms energy: -149.863222 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -486.726926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515576 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.005 local terms energy: -137.252391 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 26.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.511851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.511851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877683 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -179.693122 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -52.556 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -599.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884934 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.001 local terms energy: -155.017219 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -48.679 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -601.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919596 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -168.631610 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -591.290882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527679 (E_RNA) where: Base-Base interactions energy: -424.954 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.016 local terms energy: -166.556717 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -52.590 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -590.930806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287845 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.299 local terms energy: -158.909148 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.095247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420225 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.001 local terms energy: -146.823239 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.088241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595797 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.657763 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -568.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574951 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -154.992 Base-Backbone interact. energy: -0.002 local terms energy: -153.176168 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -555.077866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449946 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.003 local terms energy: -135.997588 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -481.600631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.420286 (E_RNA) where: Base-Base interactions energy: -366.458 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.030 local terms energy: -140.931816 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 25.820 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.032101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.032101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210820 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -168.268896 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.233372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.515856 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.500842 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.422 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -594.585605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758354 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.649742 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.032 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -598.681692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.681692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015704 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.239 local terms energy: -163.871284 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.199 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248875 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.158 local terms energy: -157.371058 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -591.435649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.435649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842702 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.042 local terms energy: -166.982131 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -50.700 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: 374 Temperature: 1.200000 Total energy: -572.501606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707393 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.005 local terms energy: -139.789012 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -568.397645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678008 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -159.132 Base-Backbone interact. energy: 0.101 local terms energy: -146.585378 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -502.858987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803360 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.059 local terms energy: -143.022810 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 25.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -537.407524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.407524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812681 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.001 local terms energy: -131.897479 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.050 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.218470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.218470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516783 (E_RNA) where: Base-Base interactions energy: -448.669 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.002 local terms energy: -166.845684 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.753 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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -602.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041091 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.587 local terms energy: -165.857523 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -602.942998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733865 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.056 local terms energy: -169.697367 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.307 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -598.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705973 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.011 local terms energy: -166.062084 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.712 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -582.514141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743502 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -160.420005 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.251363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600942 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -162.654 Base-Backbone interact. energy: 0.422 local terms energy: -158.729536 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -577.116245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369908 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.005 local terms energy: -154.296579 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -557.393305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033923 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -161.736 Base-Backbone interact. energy: 1.228 local terms energy: -141.126722 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -498.945140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.945140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931161 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.016 local terms energy: -141.237996 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 28.986 (S_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: 375 Temperature: 1.350000 Total energy: -545.697666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863024 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.005 local terms energy: -132.417707 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -45.288 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: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -613.228803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.228803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373215 (E_RNA) where: Base-Base interactions energy: -442.743 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.280 local terms energy: -170.350919 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -51.256 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -600.996954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337018 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.000 local terms energy: -161.247371 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -594.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.506089 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.002 local terms energy: -156.049171 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -586.917441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049453 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -166.975 Base-Backbone interact. energy: -1.205 local terms energy: -152.770745 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -583.598944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.598944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825446 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.003 local terms energy: -155.964140 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.019091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298850 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.009 local terms energy: -155.775961 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494638 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.005 local terms energy: -149.187810 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -558.448611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229893 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.002 local terms energy: -141.158740 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -531.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727347 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.006 local terms energy: -131.532477 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -486.467836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.467836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.651806 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.009 local terms energy: -136.316962 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 26.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.375883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549092 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.856428 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -609.082472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234258 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -172.172 Base-Backbone interact. energy: -0.013 local terms energy: -164.837144 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.706 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.156355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609073 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.003 local terms energy: -160.823415 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -578.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358175 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.648 local terms energy: -149.641980 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.912069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139315 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.001 local terms energy: -153.926069 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -570.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275112 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.016 local terms energy: -142.673631 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -47.477 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -582.361870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.474211 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.518 local terms energy: -158.970297 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -579.952513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165555 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.032 local terms energy: -162.806745 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -52.273 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -548.119531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.749743 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.044 local terms energy: -138.284976 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -46.344 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -491.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645637 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -147.368 Base-Backbone interact. energy: 1.542 local terms energy: -133.696211 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 25.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -611.398781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.398781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462482 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.000 local terms energy: -170.197023 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.436659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537981 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.162 local terms energy: -155.451447 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.906 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -594.069685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.069685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264721 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.010 local terms energy: -160.288479 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.226 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -584.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524662 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.008 local terms energy: -155.346753 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -580.275623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683659 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.000 local terms energy: -154.197069 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -568.504949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577357 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.052 local terms energy: -151.023709 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -569.150641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578362 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.001 local terms energy: -150.898355 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.907 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: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -566.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365392 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.262 local terms energy: -153.110296 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.545 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -551.668969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836607 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.005 local terms energy: -150.614379 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -49.576 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: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -491.187507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086686 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -146.384 Base-Backbone interact. energy: -0.011 local terms energy: -138.708575 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 26.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.407687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.407687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662503 (E_RNA) where: Base-Base interactions energy: -445.483 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.001 local terms energy: -165.178490 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.421128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.421128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663487 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.000 local terms energy: -160.577337 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -590.143747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474502 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.007 local terms energy: -161.506545 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -581.567877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826701 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -152.212818 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.943 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -583.266806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977542 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.000 local terms energy: -159.541102 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -577.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065984 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.241 local terms energy: -143.267695 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -563.053593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.053593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458836 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.005 local terms energy: -143.742661 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -561.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834012 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.413 local terms energy: -147.612894 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -533.662694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.662694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895541 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.001 local terms energy: -142.886355 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -492.605433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.605433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238633 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.140 local terms energy: -140.763110 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 26.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -610.223303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.223303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.429206 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.003 local terms energy: -163.415690 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -602.258455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.258455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273734 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -155.034344 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -590.913234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070160 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.060 local terms energy: -153.649749 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -575.870616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.870616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.300347 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.001 local terms energy: -150.620558 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -582.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706922 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.291 local terms energy: -148.043945 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -577.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188581 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -147.749874 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.122 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.406611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.544427 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.008 local terms energy: -147.170460 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -549.732821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962631 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.003 local terms energy: -136.588877 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -44.456 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: 380 Temperature: 1.300000 Total energy: -539.937126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.937126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507233 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.005 local terms energy: -137.327175 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -482.286512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215680 (E_RNA) where: Base-Base interactions energy: -369.875 where: short stacking energy: -138.806 Base-Backbone interact. energy: -0.214 local terms energy: -148.126839 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 35.929 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -618.178455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.248166 (E_RNA) where: Base-Base interactions energy: -449.865 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.003 local terms energy: -168.380112 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -600.409388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569301 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.000 local terms energy: -165.573386 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.937 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -604.591153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.918193 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.002 local terms energy: -161.817746 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -582.811837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084898 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.000 local terms energy: -155.737435 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.419 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: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -574.256504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597473 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.010 local terms energy: -155.270769 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.698 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -573.784528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280771 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.003 local terms energy: -146.898019 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -586.575664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754137 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.005 local terms energy: -156.331689 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -542.259865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572820 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.003 local terms energy: -134.357465 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -543.421511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690246 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.034 local terms energy: -136.075735 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -45.880 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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -478.991922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499034 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.338 local terms energy: -139.905178 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 27.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.605904 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.004 local terms energy: -169.221961 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.153185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337977 (E_RNA) where: Base-Base interactions energy: -443.313 where: short stacking energy: -175.361 Base-Backbone interact. energy: -0.001 local terms energy: -157.254099 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -594.732610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929871 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.000 local terms energy: -158.150850 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.629 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: 382 Temperature: 1.050000 Total energy: -584.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504944 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -159.450070 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.305 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -576.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153523 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.002 local terms energy: -154.690448 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.787080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964167 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -163.318 Base-Backbone interact. energy: 1.248 local terms energy: -146.791713 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -555.244700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.244700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607896 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.127 local terms energy: -147.609994 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -569.055656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420671 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.291 local terms energy: -152.284328 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -550.280976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899691 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -140.212907 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -483.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507660 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.066 local terms energy: -148.003787 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 29.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -618.532108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.718689 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.002 local terms energy: -176.248810 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -51.669 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -615.256677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.256677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.275584 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -178.244 Base-Backbone interact. energy: -0.000 local terms energy: -170.444995 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.530171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643821 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.043 local terms energy: -158.289338 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -577.851535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481292 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.942004 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.599 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: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215884 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.043 local terms energy: -156.415267 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -576.879855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141557 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.300 local terms energy: -145.074118 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -546.709002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.709002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186853 (E_RNA) where: Base-Base interactions energy: -409.037 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.015 local terms energy: -138.956381 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -561.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733997 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.002 local terms energy: -141.468680 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -554.631771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.631771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273251 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.003 local terms energy: -145.427479 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.847 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -494.408007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099921 (E_RNA) where: Base-Base interactions energy: -378.770 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.012 local terms energy: -144.318479 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 28.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -613.530806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.530806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626063 (E_RNA) where: Base-Base interactions energy: -444.226 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.001 local terms energy: -169.399309 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.210 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -605.045573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.045573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141319 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.002 local terms energy: -162.152120 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.516 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: 384 Temperature: 1.000000 Total energy: -586.346798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503946 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -158.592906 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -577.816967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.816967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368859 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.001 local terms energy: -151.798688 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -588.505080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073505 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.000 local terms energy: -174.689043 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.504352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897484 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.285 local terms energy: -148.435670 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.629 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -553.689887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578160 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.010 local terms energy: -142.456199 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -568.536745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.536745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725377 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -143.184620 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -512.981025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.376003 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -162.710 Base-Backbone interact. energy: 0.360 local terms energy: -147.697027 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 29.395 (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: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -548.284293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.983867 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.296 local terms energy: -129.798831 where: bonds (distance) C4'-P energy: -9.982 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571518 (E_RNA) where: Base-Base interactions energy: -440.420 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.002 local terms energy: -172.149159 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.714411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858253 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -152.704692 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.228 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: 385 Temperature: 1.000000 Total energy: -607.900086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.319525 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.001 local terms energy: -166.217913 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.185632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401194 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.967300 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -585.152132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400098 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.042 local terms energy: -150.621679 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.954 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: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.060103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.541512 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.008 local terms energy: -152.610289 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.050 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: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881594 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.123 local terms energy: -155.638374 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -571.010259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229190 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.003 local terms energy: -150.017099 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -501.438299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689809 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.660 local terms energy: -139.451734 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 26.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -546.524254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067821 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.004 local terms energy: -130.796433 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -50.022 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: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -604.049760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.049760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240278 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.129 local terms energy: -166.571068 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.632 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -608.351454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.351454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.395521 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -166.866271 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -597.477742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656344 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.001 local terms energy: -156.777262 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.047 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -594.328906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476465 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.003 local terms energy: -161.514922 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -581.588414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767810 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.003 local terms energy: -157.173515 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -573.027480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390832 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.014 local terms energy: -149.298306 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -567.821228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252274 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.244 local terms energy: -152.048485 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -558.334135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986151 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.015 local terms energy: -142.019538 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -548.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804042 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.211 local terms energy: -144.883426 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.760 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: 386 Temperature: 1.350000 Total energy: -480.640684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.640684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132515 (E_RNA) where: Base-Base interactions energy: -377.694 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.001 local terms energy: -137.513014 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 33.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -606.244925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486605 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.002 local terms energy: -165.419867 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.392 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: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -610.528795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.528795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049841 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.125 local terms energy: -170.772130 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -599.148923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.148923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539661 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.124 local terms energy: -158.331724 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.210634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394971 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.000 local terms energy: -162.613340 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -585.305017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342860 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.123 local terms energy: -156.222954 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.586 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.113234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.113234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598438 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.123 local terms energy: -147.269743 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.964 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.604486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.960927 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -164.956 Base-Backbone interact. energy: 0.147 local terms energy: -143.968955 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -47.378 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -555.427575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.427575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342980 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.002 local terms energy: -141.918992 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.685 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -553.993229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742551 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -150.432 Base-Backbone interact. energy: -0.163 local terms energy: -156.634044 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -469.455762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.455762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.232710 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.124 local terms energy: -122.754463 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 28.777 (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: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -614.666600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695035 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.008 local terms energy: -164.373319 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.264 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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -605.569106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.569106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673014 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -165.993384 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -585.641709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748810 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.003 local terms energy: -156.261757 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -585.276884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435569 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.004 local terms energy: -156.754417 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -591.690370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.255992 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.156 local terms energy: -155.559305 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.475 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -576.956511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193234 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.007 local terms energy: -148.148993 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -563.867597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232259 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.101 local terms energy: -146.952300 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.257 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -561.402523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.402523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841433 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.001 local terms energy: -138.833235 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -555.742325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825001 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.000 local terms energy: -145.169938 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -487.951320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.951320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985185 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.002 local terms energy: -136.751891 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 27.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -606.176275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.183094 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.000 local terms energy: -166.829383 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -53.392 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.341520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.341520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586694 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.001 local terms energy: -157.790090 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.381461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.442284 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.961335 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -592.692155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352588 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.004 local terms energy: -159.537701 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.778 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -587.598661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056701 (E_RNA) where: Base-Base interactions energy: -436.453 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.600351 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -571.726319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832986 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.001 local terms energy: -153.431620 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -553.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187867 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -137.551110 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -49.281 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -557.133874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461928 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.004 local terms energy: -137.623923 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -556.330771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575019 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -140.101502 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -490.032558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.032558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031817 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -139.730 Base-Backbone interact. energy: -0.027 local terms energy: -142.568930 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 25.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.657561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.055677 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.001 local terms energy: -167.763145 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -600.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141897 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.003 local terms energy: -160.355354 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -600.469631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818328 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.005 local terms energy: -161.357517 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.917 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: 390 Temperature: 1.050000 Total energy: -593.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472792 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.003 local terms energy: -159.521931 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.143643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319758 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.002 local terms energy: -144.505376 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -580.973260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.973260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155019 (E_RNA) where: Base-Base interactions energy: -436.539 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -145.606016 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -577.637657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033691 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.175 local terms energy: -149.566556 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.508 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -556.776189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.033789 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -139.278769 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.261 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: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -551.891668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.891668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332100 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.003 local terms energy: -145.807363 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -479.964925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.883554 (E_RNA) where: Base-Base interactions energy: -372.194 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.026 local terms energy: -134.664096 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 26.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.822490 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.001 local terms energy: -171.078067 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -610.322937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.322937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595297 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.004 local terms energy: -163.720182 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.014 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -604.359056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733271 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.001 local terms energy: -164.729289 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -587.393837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535952 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.000 local terms energy: -157.524535 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.572 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -588.227231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363101 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.469 local terms energy: -161.077717 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -583.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561217 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.630 local terms energy: -157.018223 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.695179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198976 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.609 local terms energy: -144.636709 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.284 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -559.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142558 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.003 local terms energy: -132.951629 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -554.707517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.448549 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.002 local terms energy: -137.002095 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -48.482 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -478.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.134665 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.166 local terms energy: -122.211830 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 26.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.146451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.340720 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.001 local terms energy: -170.372434 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.668 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661838 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.002 local terms energy: -164.532500 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -600.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072609 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.001 local terms energy: -159.585066 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -52.001 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -599.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178475 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -163.675 Base-Backbone interact. energy: 0.059 local terms energy: -160.087374 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.590965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802251 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.049 local terms energy: -161.478927 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.266406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.523375 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.002 local terms energy: -148.136622 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -565.072861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347914 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.000 local terms energy: -151.252071 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.092 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: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -550.745581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.745581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205434 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -151.473 Base-Backbone interact. energy: 0.305 local terms energy: -144.091708 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.879 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -556.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014070 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -159.703 Base-Backbone interact. energy: 0.454 local terms energy: -142.524833 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -493.495326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.495326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.438973 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.003 local terms energy: -127.894280 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 26.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.427588 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.000 local terms energy: -166.206376 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.195 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -598.425742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562966 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.000 local terms energy: -163.574572 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888181 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.000 local terms energy: -154.479847 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -51.941 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -591.655999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772115 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.000 local terms energy: -155.536677 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.177 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: 393 Temperature: 1.100000 Total energy: -591.614112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.824647 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.009 local terms energy: -165.801677 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -565.618687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944491 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -143.708222 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -563.561501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834941 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.002 local terms energy: -151.608423 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -556.647600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314986 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.003 local terms energy: -143.934857 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -541.995710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937204 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.015 local terms energy: -140.485716 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -473.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311518 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.005 local terms energy: -117.435496 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 29.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -615.871542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.871542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923958 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.041 local terms energy: -170.433648 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -53.591 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -604.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203384 (E_RNA) where: Base-Base interactions energy: -437.386 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.004 local terms energy: -166.813331 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -591.107949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.107949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394431 (E_RNA) where: Base-Base interactions energy: -434.406 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.987213 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -53.125 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -606.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418114 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.002 local terms energy: -166.262835 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -569.320463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.320463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.600554 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.030 local terms energy: -146.899083 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -582.553334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686970 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -153.851826 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.447 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -557.818226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159345 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.003 local terms energy: -138.435060 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.178826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.340392 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.002 local terms energy: -149.010553 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -542.030034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.030034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.725080 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.133 local terms energy: -138.216305 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -472.527148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.527148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308976 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.008 local terms energy: -122.188388 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 29.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.781023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090077 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.003 local terms energy: -162.424530 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.602 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: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.608768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.608768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.778538 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.019 local terms energy: -174.865259 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -605.464505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115809 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.281 local terms energy: -166.920989 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -589.989586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376670 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.003 local terms energy: -165.737279 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.803 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -572.906794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219770 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.003 local terms energy: -143.635836 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -45.921 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -570.717278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385812 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -167.474 Base-Backbone interact. energy: 0.059 local terms energy: -144.452236 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -558.697200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.697200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998058 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.004 local terms energy: -143.838877 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.370 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -553.833835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004424 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.010 local terms energy: -144.975101 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.171 (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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -562.839060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167563 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.005 local terms energy: -152.946394 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -463.290685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.290685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.346548 (E_RNA) where: Base-Base interactions energy: -365.547 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.004 local terms energy: -124.794851 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 27.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.853137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076946 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.000 local terms energy: -168.375945 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -49.852 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: 396 Temperature: 0.950000 Total energy: -599.166155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401153 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.003 local terms energy: -158.397954 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -50.549 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -599.138003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361373 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.001 local terms energy: -153.613453 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -596.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.556637 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.011 local terms energy: -154.917333 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.212 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -590.245858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.329672 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.678559 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.270 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -568.353870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491132 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -161.382 Base-Backbone interact. energy: 0.206 local terms energy: -140.809867 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -46.973 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -566.534511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.534511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802550 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.003 local terms energy: -147.254239 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -563.570785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714586 (E_RNA) where: Base-Base interactions energy: -418.548 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.001 local terms energy: -145.165331 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -554.676369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561290 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.239 local terms energy: -148.935951 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -463.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713848 (E_RNA) where: Base-Base interactions energy: -358.882 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.214 local terms energy: -137.617559 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 33.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.486987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.486987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.098335 (E_RNA) where: Base-Base interactions energy: -445.864 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.003 local terms energy: -166.231177 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -611.405098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.405098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536962 (E_RNA) where: Base-Base interactions energy: -449.473 where: short stacking energy: -175.607 Base-Backbone interact. energy: -0.240 local terms energy: -161.824041 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602039 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.002 local terms energy: -161.685075 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.453 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -599.656224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847818 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.417 local terms energy: -149.661939 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.357 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -589.675120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888244 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.000 local terms energy: -155.112832 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.927504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269042 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.004 local terms energy: -160.204195 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.576 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -559.817618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037583 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -156.339 Base-Backbone interact. energy: 0.324 local terms energy: -145.084735 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -559.881281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171646 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.004 local terms energy: -136.331049 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -562.738960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981322 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.048 local terms energy: -153.438456 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -459.670720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.174785 (E_RNA) where: Base-Base interactions energy: -354.498 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.010 local terms energy: -134.666915 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 29.504 (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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367188 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.122 local terms energy: -162.355878 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -614.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.272361 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.001 local terms energy: -165.896526 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -602.049361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307259 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.252 local terms energy: -162.128053 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -587.895227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950425 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.007 local terms energy: -155.957896 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -583.348734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752234 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.001 local terms energy: -162.543609 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.375 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.672367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832850 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.003 local terms energy: -156.135709 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.599 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -581.246887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478328 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.012 local terms energy: -159.852121 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -559.098910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129462 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.004 local terms energy: -144.205154 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.564 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: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -547.028162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655852 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -156.004 Base-Backbone interact. energy: 1.136 local terms energy: -148.707037 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -473.216910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.453885 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.036 local terms energy: -125.788924 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 24.237 (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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -606.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343253 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.008 local terms energy: -165.479517 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -51.034 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -595.851407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184968 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.009 local terms energy: -165.189961 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -591.730444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969676 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.004 local terms energy: -157.762782 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -588.583096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021351 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.007 local terms energy: -159.399014 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.242697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655616 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.044 local terms energy: -155.902626 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.783 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.122632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.122632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584458 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.003 local terms energy: -160.140221 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -568.440338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325203 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.004 local terms energy: -146.281610 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -49.079 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.766585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.766585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089745 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -159.086 Base-Backbone interact. energy: 0.387 local terms energy: -142.554343 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -542.166262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461275 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.211 local terms energy: -123.476206 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -477.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043498 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.125 local terms energy: -133.515216 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 26.708 (S_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: 400 Temperature: 0.900000 Total energy: -618.099977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.276817 (E_RNA) where: Base-Base interactions energy: -447.546 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.007 local terms energy: -170.723476 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -599.323172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.323172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569332 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.019 local terms energy: -159.599509 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.556 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -600.899968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248446 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.241 local terms energy: -173.004012 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -52.968 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -603.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.667693 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.165 local terms energy: -160.906542 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -574.789610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040546 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.005 local terms energy: -148.813443 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -561.084352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592386 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.274 local terms energy: -144.893687 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -566.856338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967083 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -142.490661 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -561.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410546 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.004 local terms energy: -140.808288 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -551.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.369408 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.008 local terms energy: -139.166938 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.192 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -471.079283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.079283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.360372 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.004 local terms energy: -126.958259 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 26.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -607.875286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185273 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.000 local terms energy: -165.432822 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.396 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -604.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286917 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.001 local terms energy: -167.772690 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.038 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -597.736147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792477 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.000 local terms energy: -158.520343 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.836 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -587.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.028322 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.473 local terms energy: -153.285077 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.197 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622173 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.006 local terms energy: -158.056121 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031168 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.003 local terms energy: -148.038293 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -566.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.162051 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.005 local terms energy: -150.677273 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -549.361463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600281 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.025 local terms energy: -134.624324 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -49.561 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -549.670685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341648 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.003 local terms energy: -142.913538 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -480.883016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909547 (E_RNA) where: Base-Base interactions energy: -371.312 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.004 local terms energy: -137.594177 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 28.027 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.979946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.100443 (E_RNA) where: Base-Base interactions energy: -444.983 where: short stacking energy: -173.051 Base-Backbone interact. energy: 0.153 local terms energy: -165.269793 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.213456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440871 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.003 local terms energy: -167.281018 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -600.115984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.385429 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -165.043782 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.573991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.892787 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.000 local terms energy: -161.968800 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -579.108959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314701 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.003 local terms energy: -153.130408 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.085 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -580.571787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933075 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.002 local terms energy: -153.959790 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -553.873348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689691 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.002 local terms energy: -146.783898 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -554.393680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.393680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628768 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.004 local terms energy: -146.482265 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -558.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730689 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.001 local terms energy: -144.057563 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -484.469145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.469145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.108062 (E_RNA) where: Base-Base interactions energy: -374.124 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.183 local terms energy: -135.801595 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 25.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293568 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.005 local terms energy: -172.397457 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.004415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344686 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.003 local terms energy: -157.891098 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.032999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277716 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.004 local terms energy: -150.012082 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -582.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378370 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.157 local terms energy: -152.020542 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.868700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066106 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.003 local terms energy: -155.917648 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -575.950266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.371848 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.003 local terms energy: -158.183841 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -566.245638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377412 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.005 local terms energy: -150.672339 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.248 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: 403 Temperature: 1.250000 Total energy: -563.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072914 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.001 local terms energy: -144.347923 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -548.359166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.143331 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -155.689 Base-Backbone interact. energy: 0.047 local terms energy: -140.204988 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -474.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383469 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.382 local terms energy: -137.475320 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 25.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.783304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946811 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.043 local terms energy: -163.282136 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.145 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -609.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708805 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.000 local terms energy: -165.704676 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.374746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.478017 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.004 local terms energy: -157.547087 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -585.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.636599 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.041 local terms energy: -156.442244 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.737 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: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.224589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.514276 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.003 local terms energy: -161.876455 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -575.220049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.220049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410020 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.164 local terms energy: -147.817379 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -582.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.600817 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.006 local terms energy: -154.214342 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -557.629800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.775249 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.001 local terms energy: -143.206387 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -548.468184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020709 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -158.324 Base-Backbone interact. energy: 0.054 local terms energy: -138.014292 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -487.395358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.590163 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.606 local terms energy: -137.454786 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 27.195 (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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.102588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.342628 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -173.507 Base-Backbone interact. energy: 0.679 local terms energy: -168.875175 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -49.919 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -592.597694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688771 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.188 local terms energy: -151.204542 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -605.389431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640326 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.001 local terms energy: -173.603379 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -597.037490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.298094 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.001 local terms energy: -153.917602 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -584.420030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550384 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.000 local terms energy: -158.172301 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -575.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632962 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.026 local terms energy: -145.440299 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.447 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: 405 Temperature: 1.200000 Total energy: -568.235372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632829 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.002 local terms energy: -140.384950 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.436229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607876 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.002 local terms energy: -140.927573 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -573.659272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679899 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.041 local terms energy: -157.087359 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -493.599147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.599147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784686 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.162 local terms energy: -145.647770 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 30.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.217652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480044 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -164.131574 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -591.092675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312528 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.001 local terms energy: -153.378619 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.645 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889052 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.003 local terms energy: -159.912375 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -586.676553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.890789 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -154.545771 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -588.376598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156275 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.291 local terms energy: -161.256738 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -572.947039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.325781 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.063922 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -564.985766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518232 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.001 local terms energy: -143.146828 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.356 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -570.853374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.018886 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.041 local terms energy: -146.328156 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -545.465940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704277 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -157.855 Base-Backbone interact. energy: 1.671 local terms energy: -131.564354 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -494.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680126 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.176 local terms energy: -135.785515 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 25.991 (S_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: 407 Temperature: 0.900000 Total energy: -609.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734479 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.002 local terms energy: -165.402540 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.997316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152433 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.002 local terms energy: -165.373743 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.252 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.802337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.802337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034385 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.325765 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -52.032 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -590.367552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461348 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.002 local terms energy: -152.978011 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -587.409577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379212 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.000 local terms energy: -156.899731 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -592.346658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401514 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.239 local terms energy: -160.994354 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -567.928343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377882 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -146.829816 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -572.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.217834 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.042 local terms energy: -151.622514 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.327 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -541.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190808 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -154.038 Base-Backbone interact. energy: 0.472 local terms energy: -137.381231 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -495.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669952 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.413 local terms energy: -137.860104 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 27.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -599.818523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.818523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.032836 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.247 local terms energy: -160.844588 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.718249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967552 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.899318 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -584.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178361 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.000 local terms energy: -156.109091 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.510 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -599.991981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.991981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077267 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.000 local terms energy: -166.171174 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -583.638816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.638816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756434 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.002 local terms energy: -148.330049 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -582.834351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129822 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.126 local terms energy: -147.874695 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -580.151515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.588795 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.239 local terms energy: -164.554652 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -564.146198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.146198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689848 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.588 local terms energy: -137.237584 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -548.105836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.475678 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.002 local terms energy: -147.370681 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.803 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -488.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766160 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.001 local terms energy: -131.877219 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 25.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.528346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737701 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -175.706 Base-Backbone interact. energy: -0.006 local terms energy: -161.233284 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.012 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.361648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512937 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.293 local terms energy: -164.939755 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -51.185 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: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -604.794127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.794127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822311 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.000 local terms energy: -171.783317 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.132 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -593.268420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584874 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.001 local terms energy: -154.878651 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.056263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.356607 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.079 local terms energy: -158.292248 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.857975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220655 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.003 local terms energy: -148.590969 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -582.868290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285137 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.001 local terms energy: -151.414409 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.583 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: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160432 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.007 local terms energy: -141.744751 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.305993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765984 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.005 local terms energy: -137.303647 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -492.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818673 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.012 local terms energy: -143.366772 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 29.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -606.296486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.296486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412000 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.001 local terms energy: -165.474563 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -598.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884195 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -154.341773 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -596.001503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.067887 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.001 local terms energy: -162.920239 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.254 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -595.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113769 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -168.116 Base-Backbone interact. energy: 0.417 local terms energy: -165.306003 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -574.065473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639916 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -155.132 Base-Backbone interact. energy: 0.044 local terms energy: -157.054151 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -573.684063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999083 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.284 local terms energy: -149.985970 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.733985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443129 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.826358 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.052 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -547.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690398 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.722 local terms energy: -140.004782 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -549.484115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584924 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.166 local terms energy: -137.996661 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -498.877256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.877256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.999876 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.052 local terms energy: -141.457245 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 28.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -599.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104869 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.003 local terms energy: -164.692589 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -50.708 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -598.764219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995817 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.132 local terms energy: -173.351987 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.819 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -603.752125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955443 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.686936 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.707 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -590.083820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305037 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.006 local terms energy: -153.507612 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -587.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287494 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.004 local terms energy: -164.266374 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.294164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684842 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -170.916 Base-Backbone interact. energy: -0.103 local terms energy: -151.467105 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -574.583145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.583145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759352 (E_RNA) where: Base-Base interactions energy: -422.480 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.174 local terms energy: -152.105408 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -560.545452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.273385 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.293 local terms energy: -146.049051 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -548.092684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623604 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.297 local terms energy: -139.813975 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -494.865376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.865376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102133 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.187 local terms energy: -137.507339 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 27.237 (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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.421807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583822 (E_RNA) where: Base-Base interactions energy: -442.207 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.002 local terms energy: -164.374890 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.570 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.051002 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.130 local terms energy: -160.000255 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -590.156129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454684 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.562281 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.149171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614112 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.243 local terms energy: -155.433060 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -589.931088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416701 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.172 local terms energy: -159.667846 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -577.534298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594202 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -139.366620 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.386702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610628 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.001 local terms energy: -149.792210 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.676 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -557.361402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.361402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531947 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.091 local terms energy: -138.550177 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -542.342992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.342992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977085 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.001 local terms energy: -136.654393 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -479.765893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.765893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.118904 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.227 local terms energy: -121.810661 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 24.353 (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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.320725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.320725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376662 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.005 local terms energy: -165.949577 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -53.525 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -595.800622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.800622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995467 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.002 local terms energy: -164.798819 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -590.502722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796196 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -166.645 Base-Backbone interact. energy: 0.206 local terms energy: -159.538645 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -598.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798868 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.003 local terms energy: -161.745318 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -584.179037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372316 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.102120 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.068 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -582.122349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154876 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.042 local terms energy: -145.019329 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -574.886735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183983 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.000 local terms energy: -146.324845 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -560.077512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.723565 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.005 local terms energy: -139.894282 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -548.222543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497637 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.030 local terms energy: -144.713101 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -472.685452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.685452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572701 (E_RNA) where: Base-Base interactions energy: -376.676 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.030 local terms energy: -126.254834 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 27.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -606.969277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156259 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.004 local terms energy: -158.815380 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.432 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -613.488914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.488914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.591386 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.001 local terms energy: -171.346805 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -51.667 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.272483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.272483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511689 (E_RNA) where: Base-Base interactions energy: -439.169 where: short stacking energy: -164.873 Base-Backbone interact. energy: 0.489 local terms energy: -159.831745 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.310 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -583.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045331 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.807253 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -578.796889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030588 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.002 local terms energy: -158.543984 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -581.396707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955649 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.004 local terms energy: -155.279937 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -571.755155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037204 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.003 local terms energy: -159.044373 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -559.636446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.636446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924308 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.001 local terms energy: -139.572433 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -543.782372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957586 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.007 local terms energy: -133.317949 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -478.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.342361 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.817 local terms energy: -124.961143 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 27.907 (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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.740449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917927 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.001 local terms energy: -162.844269 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -596.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515607 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.006 local terms energy: -156.700843 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -599.900541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246655 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.041 local terms energy: -158.962031 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -586.754157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102006 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.158 local terms energy: -153.279445 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -576.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441038 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.158 local terms energy: -153.168843 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.971 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -580.286517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387108 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.172 local terms energy: -157.692854 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -580.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782471 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.333 local terms energy: -153.186792 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -556.977761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476240 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.002 local terms energy: -141.332649 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -547.758516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.758516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936842 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.001 local terms energy: -128.117139 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -484.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835388 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -147.236 Base-Backbone interact. energy: -0.005 local terms energy: -144.480147 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 27.948 (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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -604.363630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.625583 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.000 local terms energy: -157.295691 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -589.022756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595783 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -166.972 Base-Backbone interact. energy: 0.348 local terms energy: -162.398977 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039295 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.239 local terms energy: -170.007882 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -52.174 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.882654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.143382 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.001 local terms energy: -160.880611 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -574.274803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.575516 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.001 local terms energy: -151.141405 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -573.437956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965868 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.002 local terms energy: -151.405180 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.674139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092741 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.001 local terms energy: -144.356972 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.114 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -550.403800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960471 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.024 local terms energy: -131.703848 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.397 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: 416 Temperature: 1.300000 Total energy: -559.104843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435270 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.003 local terms energy: -134.597374 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -497.862857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485137 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.004 local terms energy: -139.062901 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 27.622 (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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.095272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.095272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.380142 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -165.221144 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.377682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671621 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.001 local terms energy: -169.521507 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -591.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609941 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -172.335 Base-Backbone interact. energy: 0.622 local terms energy: -151.443959 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -584.094414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392203 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -154.579964 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -576.411829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661108 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.003 local terms energy: -159.538536 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -567.459090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535125 (E_RNA) where: Base-Base interactions energy: -423.048 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.041 local terms energy: -144.446202 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -571.334016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568441 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.005 local terms energy: -147.097482 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -538.505895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656503 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.054 local terms energy: -130.549406 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -556.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376684 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.000 local terms energy: -147.848508 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -472.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650253 (E_RNA) where: Base-Base interactions energy: -373.867 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.005 local terms energy: -125.778566 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 27.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -611.763247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890155 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.000 local terms energy: -169.455653 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -599.498734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857129 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -162.647118 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -48.425 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.966067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.966067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382308 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.001 local terms energy: -166.411507 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.416 (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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.135966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351281 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.037 local terms energy: -147.862667 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -581.095391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621162 (E_RNA) where: Base-Base interactions energy: -428.273 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.002 local terms energy: -153.346344 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.281450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003373 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.005 local terms energy: -157.825937 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -572.556173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879744 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -159.082 Base-Backbone interact. energy: 0.807 local terms energy: -153.393531 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -544.146922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606544 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.151 local terms energy: -145.437579 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -44.661 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: 418 Temperature: 1.300000 Total energy: -563.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.107041 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.022 local terms energy: -146.206935 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -477.799628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234831 (E_RNA) where: Base-Base interactions energy: -390.891 where: short stacking energy: -156.259 Base-Backbone interact. energy: 0.327 local terms energy: -113.670387 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 26.435 (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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.867071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.867071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020529 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.004 local terms energy: -164.659105 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.049208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.049208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209974 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.005 local terms energy: -164.938726 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.790131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160054 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -158.368187 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.879 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: 419 Temperature: 1.050000 Total energy: -584.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907209 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.239 local terms energy: -154.339654 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.849 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -579.035776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147587 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -160.774 Base-Backbone interact. energy: 0.073 local terms energy: -158.833033 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.969 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: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -577.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271387 (E_RNA) where: Base-Base interactions energy: -429.883 where: short stacking energy: -166.661 Base-Backbone interact. energy: 0.291 local terms energy: -148.678904 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.069 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -571.166784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427470 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.001 local terms energy: -145.403651 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.557 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: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -549.449670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.819733 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.312 local terms energy: -145.732280 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -47.602 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -546.550915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.817061 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -146.018 Base-Backbone interact. energy: -0.013 local terms energy: -145.839234 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -491.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883592 (E_RNA) where: Base-Base interactions energy: -362.585 where: short stacking energy: -145.573 Base-Backbone interact. energy: -0.065 local terms energy: -158.233991 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 29.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -616.479896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.479896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602997 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.001 local terms energy: -177.419296 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.121447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.195627 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.001 local terms energy: -162.098701 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.860 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -586.830735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894886 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.014 local terms energy: -149.917704 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -581.535445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019803 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.126 local terms energy: -147.501127 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.359 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -573.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211093 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.010 local terms energy: -144.031539 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.186 (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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.525814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887388 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.358505 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.666 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -560.590207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068215 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.001 local terms energy: -144.887193 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -48.073 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -568.296592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843735 (E_RNA) where: Base-Base interactions energy: -417.908 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.289 local terms energy: -150.646410 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -554.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.620942 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.002 local terms energy: -143.768245 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.756 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -474.838270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.838270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406802 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -145.646 Base-Backbone interact. energy: 0.021 local terms energy: -134.028736 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 27.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.120313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.365280 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.925857 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.906 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -599.740394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889929 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.486 local terms energy: -164.949676 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -601.814421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.814421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031986 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.002 local terms energy: -157.962541 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.905875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017722 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.022 local terms energy: -152.442315 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -575.892126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181498 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.290 local terms energy: -144.144834 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -44.566 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.778411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.778411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866471 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.001 local terms energy: -137.986638 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -567.217737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660742 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.248 local terms energy: -154.135728 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -561.279385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465764 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.012 local terms energy: -145.434283 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.292 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -555.811724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227708 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.000 local terms energy: -146.390897 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -46.606 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -478.985618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066800 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.003 local terms energy: -132.841432 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 26.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -608.283598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414976 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.004 local terms energy: -164.070555 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.244 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: 422 Temperature: 0.950000 Total energy: -599.934395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.934395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212272 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -163.320 Base-Backbone interact. energy: 2.970 local terms energy: -167.898336 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.588 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -591.698113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864972 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.416114 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.348535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.614418 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.002 local terms energy: -164.706919 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.289 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -579.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104010 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.001 local terms energy: -149.433398 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -48.032 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -582.325675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663127 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.002 local terms energy: -159.027157 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.015 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: 422 Temperature: 1.200000 Total energy: -569.610846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.610846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979419 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.280 local terms energy: -154.571798 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.021 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -560.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751955 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -135.523939 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -559.957717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427406 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -162.872 Base-Backbone interact. energy: 1.685 local terms energy: -147.179862 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.083 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -478.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.455079 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.010 local terms energy: -138.426239 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 25.907 (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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.192800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.392678 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.000 local terms energy: -170.194552 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -50.633 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -604.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837203 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.005 local terms energy: -165.015904 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.537283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587052 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.062 local terms energy: -160.035904 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -586.974996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115282 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.002 local terms energy: -155.817693 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.787 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -576.447123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.648104 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.926872 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.077617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162144 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.042 local terms energy: -139.432494 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -50.516 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -563.752182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049553 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.009 local terms energy: -143.714611 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -47.752 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.708553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.442533 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.021 local terms energy: -154.682010 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -50.536 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -566.918624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547042 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.292 local terms energy: -157.870019 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.605 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: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -489.598006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874205 (E_RNA) where: Base-Base interactions energy: -387.610 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.788 local terms energy: -129.476529 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 28.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -606.043821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164631 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.001 local terms energy: -162.070911 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -591.547348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746542 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.000 local terms energy: -158.127225 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -597.160710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318705 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.028 local terms energy: -156.264721 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.981 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.839885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.839885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.162636 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.211 local terms energy: -156.160870 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -573.690415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.690415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.367695 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.003 local terms energy: -145.672569 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -577.648418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012211 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.008 local terms energy: -157.610329 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.750 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -577.836831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978501 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.282 local terms energy: -148.146734 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.560 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -572.090727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230859 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.588 local terms energy: -151.921402 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -566.828435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283928 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.001 local terms energy: -154.773369 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.979 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: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -484.617550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020457 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.086 local terms energy: -131.984523 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 27.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.224878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.427440 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.004 local terms energy: -164.871086 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -52.836 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: 425 Temperature: 0.950000 Total energy: -592.577740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809111 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.079 local terms energy: -152.913267 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.167 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.099354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114548 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.006 local terms energy: -153.319639 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.396090 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.002 local terms energy: -149.678036 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -579.794864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.258859 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -171.081 Base-Backbone interact. energy: -0.003 local terms energy: -146.839004 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -576.610861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014602 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -162.914 Base-Backbone interact. energy: 0.353 local terms energy: -157.153156 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -577.471342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950563 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.028 local terms energy: -149.298101 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -49.208 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -560.341220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743169 (E_RNA) where: Base-Base interactions energy: -410.588 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.002 local terms energy: -150.152778 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -51.278 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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -554.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.836466 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.300 local terms energy: -143.877112 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -496.608464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.608464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.301173 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.006 local terms energy: -124.305874 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 25.693 (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: 426 Temperature: 0.900000 Total energy: -595.795012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146747 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.000 local terms energy: -158.861226 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.283205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630035 (E_RNA) where: Base-Base interactions energy: -440.472 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.042 local terms energy: -154.116040 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.919 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: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -591.807021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.807021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994858 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.011 local terms energy: -150.937144 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -591.565325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997192 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -168.695 Base-Backbone interact. energy: 0.277 local terms energy: -159.101663 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.072 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -579.723867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010098 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.008 local terms energy: -159.015450 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -574.794956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168510 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.160 local terms energy: -144.785571 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -52.066 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.055151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624260 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.000 local terms energy: -143.725411 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.901296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208274 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -140.427361 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -496.126183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.126183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178695 (E_RNA) where: Base-Base interactions energy: -393.701 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.004 local terms energy: -126.473633 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 24.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -534.080354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.080354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389346 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.005 local terms energy: -129.957408 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.718168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005776 (E_RNA) where: Base-Base interactions energy: -447.261 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.001 local terms energy: -160.928760 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.234914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304291 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.009 local terms energy: -162.757263 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.039 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: 427 Temperature: 1.000000 Total energy: -590.278050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669767 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.417169 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -596.072988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.366980 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.124 local terms energy: -158.945986 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -584.191412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462155 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -156.070167 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.743 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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -567.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849245 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.182 local terms energy: -146.566492 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.215 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: 427 Temperature: 1.200000 Total energy: -558.422334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844474 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.007 local terms energy: -129.582785 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -47.382 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -571.792605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.792605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.859557 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.041 local terms energy: -150.502647 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.237 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -502.957784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.957784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.749024 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -154.816 Base-Backbone interact. energy: 0.491 local terms energy: -144.140052 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 29.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -539.905875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548900 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.138 local terms energy: -142.294460 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.061585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.061585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254814 (E_RNA) where: Base-Base interactions energy: -445.121 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.615 local terms energy: -161.519194 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.678 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -595.387640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748399 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.006 local terms energy: -161.215988 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -50.607 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: 428 Temperature: 1.000000 Total energy: -595.535669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670615 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.008 local terms energy: -159.243790 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927259 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.314 local terms energy: -156.843139 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.986 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -579.218975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317962 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -141.987184 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.363991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.363991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841982 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.155 local terms energy: -151.220091 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.042 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -573.160020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455319 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -146.584623 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -559.365783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994015 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.001 local terms energy: -138.893118 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -527.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.774917 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.001 local terms energy: -127.945232 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -46.508 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -496.805587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509064 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.074 local terms energy: -143.348903 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 28.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -614.313773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.772935 (E_RNA) where: Base-Base interactions energy: -449.408 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.002 local terms energy: -165.363411 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -52.699 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: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.488181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.488181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.720246 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.002 local terms energy: -162.619822 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.801 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: 429 Temperature: 1.000000 Total energy: -598.703609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158622 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.579 local terms energy: -163.869546 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -600.698448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797422 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -167.167791 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.354 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -584.169780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.169780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.593675 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.053 local terms energy: -150.898239 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.672423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.672423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006245 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.167 local terms energy: -150.034310 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.781936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978185 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.007 local terms energy: -146.160453 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.996 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: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -547.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314050 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.001 local terms energy: -143.418586 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -553.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.384462 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.001 local terms energy: -148.541870 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -499.453367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.453367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.592170 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.002 local terms energy: -150.288201 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 29.139 (S_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: 430 Temperature: 0.900000 Total energy: -611.792669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.291881 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.122 local terms energy: -169.275152 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.516 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -609.489585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.555272 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.002 local terms energy: -160.687586 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.168 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: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.599872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.982333 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.615552 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.350 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -591.064605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254160 (E_RNA) where: Base-Base interactions energy: -436.755 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.001 local terms energy: -154.497911 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -579.119209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693450 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -152.075170 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -582.216484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569341 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.004 local terms energy: -149.594874 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.752550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349370 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.001 local terms energy: -157.634493 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -544.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964941 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.242 local terms energy: -133.438128 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -44.996 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -551.577254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.751267 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -138.988881 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -480.754121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.754121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.445840 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.001 local terms energy: -144.753503 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 26.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630169 (E_RNA) where: Base-Base interactions energy: -442.342 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.122 local terms energy: -157.165889 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.870392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000309 (E_RNA) where: Base-Base interactions energy: -438.168 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.211 local terms energy: -165.621152 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.204 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -603.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809599 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.000 local terms energy: -164.823443 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.227092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.227092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254832 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.003 local terms energy: -146.948988 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -567.941679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442051 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.001 local terms energy: -150.295930 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.695 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -566.746699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.114990 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.003 local terms energy: -143.251806 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -48.266 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -565.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938527 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.236 local terms energy: -152.265611 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -561.292471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.292471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901763 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.008 local terms energy: -150.118472 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -47.811 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -556.823611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200220 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -161.599 Base-Backbone interact. energy: 1.934 local terms energy: -148.201164 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -490.554558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.554558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257789 (E_RNA) where: Base-Base interactions energy: -377.805 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.010 local terms energy: -142.442883 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 29.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.449925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.449925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109601 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.003 local terms energy: -171.755316 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.189825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705477 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.695944 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.651281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835591 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.282 local terms energy: -157.977458 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -586.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595852 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.000 local terms energy: -159.974738 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.042371 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.003 local terms energy: -147.752379 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -571.858913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.187671 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.041 local terms energy: -147.111114 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -572.213635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777130 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.009 local terms energy: -151.744738 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -562.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432378 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -149.240162 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -548.420983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681408 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.049 local terms energy: -145.256537 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.528 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: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -500.093078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558940 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.003 local terms energy: -138.691845 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 27.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.712720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858643 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.008 local terms energy: -173.415777 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -605.796453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956458 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.005 local terms energy: -171.246620 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -52.342 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -598.177941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402883 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.011 local terms energy: -156.910785 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -589.783573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.946079 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.000 local terms energy: -152.081915 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -570.003931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.307808 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.122 local terms energy: -151.950891 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.208 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -574.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517386 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.004 local terms energy: -150.511624 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -554.925032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.925032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038413 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.002 local terms energy: -147.341241 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -562.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556855 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.295 local terms energy: -140.642208 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -546.696260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933688 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.607 local terms energy: -147.898716 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -491.479093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.479093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885469 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.002 local terms energy: -134.562506 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 28.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.835754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003410 (E_RNA) where: Base-Base interactions energy: -447.378 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.000 local terms energy: -157.956989 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -613.592484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714773 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.052 local terms energy: -170.245459 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -592.753903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991062 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.022174 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.626 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -589.521308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930252 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -157.974899 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -579.697883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146115 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.625 local terms energy: -156.951898 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -571.037319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277998 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.047 local terms energy: -150.584191 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.832788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158256 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -143.356576 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -551.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128123 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.014 local terms energy: -142.417699 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -543.935509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.935509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.103599 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.009 local terms energy: -134.657106 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -483.629332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246909 (E_RNA) where: Base-Base interactions energy: -371.048 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.026 local terms energy: -139.947282 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 26.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.393007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685446 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.001 local terms energy: -167.382263 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.235 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.739371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890115 (E_RNA) where: Base-Base interactions energy: -438.825 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.006 local terms energy: -158.058702 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -589.019011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228551 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.006 local terms energy: -155.264053 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -593.171530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502132 (E_RNA) where: Base-Base interactions energy: -433.807 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.000 local terms energy: -159.694637 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -594.654799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889753 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.045 local terms energy: -160.185190 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -573.372587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932948 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.003 local terms energy: -149.573049 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -567.713981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752742 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -138.070705 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.318 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -565.294985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186780 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.003 local terms energy: -153.399780 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -50.560 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -531.298628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633318 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.095 local terms energy: -122.102781 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -476.884039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.616936 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.089 local terms energy: -125.818067 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 25.733 (S_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: 436 Temperature: 0.900000 Total energy: -601.440616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.440616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726060 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.383998 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -591.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578801 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -160.109111 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.779 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511460 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.766906 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -584.503441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008548 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.289 local terms energy: -150.961360 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -48.067 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -585.091188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659185 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.002 local terms energy: -151.378962 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309473 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.001 local terms energy: -148.311071 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.470 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.353116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548483 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.001 local terms energy: -147.415788 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -567.394068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591765 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.003 local terms energy: -150.439156 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -493.937863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.397886 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.024 local terms energy: -153.306280 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 26.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -538.881065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.338904 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.003 local terms energy: -133.884916 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -606.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.730997 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.002 local terms energy: -170.130062 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -591.885945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095261 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.004 local terms energy: -163.517881 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.117 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.726483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879253 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.042 local terms energy: -164.564592 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -591.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577836 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.211 local terms energy: -157.666109 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.407009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951695 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.048 local terms energy: -159.012827 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -578.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115592 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.002 local terms energy: -152.240046 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -558.884336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285846 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.003 local terms energy: -141.829413 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -559.937511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206359 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.002 local terms energy: -149.191805 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -490.394621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.394621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816424 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.257 local terms energy: -123.316466 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 26.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -533.907837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431728 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.006 local terms energy: -136.349429 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -44.277 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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.773203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.773203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.013370 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.004 local terms energy: -171.024718 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.516 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: 438 Temperature: 0.950000 Total energy: -603.003756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224897 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.033 local terms energy: -163.908638 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.644 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -606.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638362 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.001 local terms energy: -164.747713 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -585.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988202 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.001 local terms energy: -149.519971 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -579.124811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568262 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.122 local terms energy: -152.478369 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.599 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -579.853580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.853580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579816 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.041 local terms energy: -160.500796 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.066 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -569.387695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.762142 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.002 local terms energy: -152.039264 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -50.415 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -561.880488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148647 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.002 local terms energy: -139.610057 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -547.705319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.268687 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.002 local terms energy: -134.152414 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -47.813 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: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -491.595798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.953739 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.003 local terms energy: -132.551399 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 28.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638617 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.005 local terms energy: -165.049585 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -600.407635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.554856 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.006 local terms energy: -163.061624 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -592.936269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130555 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.280 local terms energy: -157.038149 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -588.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.227012 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.134067 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.713236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.713236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.936745 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.002 local terms energy: -155.031862 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -47.024 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -577.425590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.406047 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.860514 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -569.387956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095701 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.009 local terms energy: -146.730365 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -560.840909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306709 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.008 local terms energy: -144.122323 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -544.495966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.495966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.732248 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.293 local terms energy: -132.916267 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -468.308303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626105 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.007 local terms energy: -131.422158 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 28.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -612.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.206622 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.000 local terms energy: -165.595903 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.076 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.618849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797336 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.008 local terms energy: -161.923345 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -608.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103383 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.000 local terms energy: -167.196311 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.967 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.396767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754156 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.005 local terms energy: -156.704211 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.529 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: 440 Temperature: 1.100000 Total energy: -584.160947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.160947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356452 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.127 local terms energy: -154.568998 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -576.851198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299561 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.002 local terms energy: -159.251508 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.112 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -562.554774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785460 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.240 local terms energy: -146.933522 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -570.742496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.742496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.820076 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.000 local terms energy: -148.785533 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -566.091516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.262456 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.124 local terms energy: -152.295286 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.411 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -482.850011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.354626 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -142.515 Base-Backbone interact. energy: 0.034 local terms energy: -142.921133 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 22.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -605.840099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971009 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.042 local terms energy: -168.291806 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.293562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395876 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.122 local terms energy: -163.993094 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -602.193942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418571 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.001 local terms energy: -163.460928 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -593.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071709 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.002 local terms energy: -160.545105 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -576.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068764 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.042 local terms energy: -152.011342 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -563.187058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.475094 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.018 local terms energy: -149.798143 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.598796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825666 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.003 local terms energy: -143.583202 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -564.714121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202443 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -139.837231 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -44.683 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: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -559.013696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624324 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.005 local terms energy: -127.599121 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -483.306507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042771 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.282 local terms energy: -126.952456 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 20.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.647057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892410 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.002 local terms energy: -165.263370 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.984 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.501993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572270 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.000 local terms energy: -163.174349 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -600.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391682 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.003 local terms energy: -158.857147 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -589.038541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.038541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231674 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.001 local terms energy: -163.689173 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -577.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586110 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -164.661 Base-Backbone interact. energy: 0.199 local terms energy: -150.615159 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.278 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: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -563.938143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224991 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.007 local terms energy: -141.078364 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.282 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -569.580903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722148 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.001 local terms energy: -143.399811 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -558.581408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884982 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.015 local terms energy: -140.731874 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -48.138 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -545.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217573 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.117 local terms energy: -139.399147 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -486.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.582623 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -142.278 Base-Backbone interact. energy: 0.229 local terms energy: -132.425498 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 21.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -614.096540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.096540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.183227 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.831778 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -601.031672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457548 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.006 local terms energy: -167.230244 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -602.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629500 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.005 local terms energy: -160.222103 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.775097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858481 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.003 local terms energy: -163.864306 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -564.276025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839113 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.047 local terms energy: -145.424853 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -47.471 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -574.623317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745021 (E_RNA) where: Base-Base interactions energy: -432.325 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.165 local terms energy: -143.006587 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -564.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.738419 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.001 local terms energy: -144.313048 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.062 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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -542.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566392 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -148.044 Base-Backbone interact. energy: 2.058 local terms energy: -138.558832 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -559.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441681 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.241 local terms energy: -155.579707 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -483.631639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422148 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.007 local terms energy: -132.079898 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 20.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.061561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.061561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450675 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.002 local terms energy: -166.833242 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.644458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.644458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138055 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.004 local terms energy: -167.760168 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -601.060603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578187 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.507164 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -603.758310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919310 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.004 local terms energy: -162.098034 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -572.452358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.452358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657513 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.045 local terms energy: -153.337762 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -564.349869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723558 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.004 local terms energy: -158.878508 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.729152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856032 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -163.310 Base-Backbone interact. energy: 0.225 local terms energy: -138.688171 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -554.191566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.956005 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.164 local terms energy: -147.403300 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.431 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -553.033582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827698 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.160 local terms energy: -147.770075 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -46.369 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -493.698708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941056 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.116 local terms energy: -139.937415 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 20.242 (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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.155714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385863 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.004 local terms energy: -158.904755 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.372 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -608.682076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.682076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912386 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.001 local terms energy: -172.962386 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -600.804002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868650 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.008 local terms energy: -159.315023 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -600.601542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883635 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.001 local terms energy: -163.040789 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -573.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066261 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -157.537 Base-Backbone interact. energy: 1.509 local terms energy: -151.762190 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.980 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -565.354770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061380 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -146.105003 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -563.094537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731731 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.011 local terms energy: -148.427033 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.706440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.706440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041380 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.002 local terms energy: -142.636956 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -555.399837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.399837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074907 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.001 local terms energy: -143.726267 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.514 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -488.483621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367614 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -150.728 Base-Backbone interact. energy: 0.509 local terms energy: -136.161389 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 26.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -612.601374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869844 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.587 local terms energy: -171.423970 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -598.842719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222279 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.000 local terms energy: -162.726323 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -592.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.693723 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.003 local terms energy: -159.048620 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.569 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.021875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374587 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.003 local terms energy: -147.519900 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -572.572234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792020 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -163.572 Base-Backbone interact. energy: -0.009 local terms energy: -149.691446 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -581.347159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614475 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.115 local terms energy: -148.619812 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -568.340473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949803 (E_RNA) where: Base-Base interactions energy: -424.711 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.000 local terms energy: -144.237833 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.578 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.493574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841864 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.015 local terms energy: -146.074961 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -553.439384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555346 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.045 local terms energy: -149.561382 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -46.077 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -470.908747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.908747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007074 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.329 local terms energy: -139.624492 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 30.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -610.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406971 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.218245 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.066631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.089086 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.240 local terms energy: -164.166416 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.831 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -604.307320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391320 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.001 local terms energy: -164.882290 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -582.707113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875070 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.152 local terms energy: -152.590524 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.655530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074019 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -152.488266 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177359 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -151.514910 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -577.242406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644868 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -149.457932 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.438 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -560.415513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518267 (E_RNA) where: Base-Base interactions energy: -402.100 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.002 local terms energy: -158.416163 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -565.664642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095082 (E_RNA) where: Base-Base interactions energy: -426.107 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.007 local terms energy: -139.981659 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.189 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -487.663292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666211 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -151.615 Base-Backbone interact. energy: 1.103 local terms energy: -140.832510 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 26.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -613.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444621 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.926800 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -50.592 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -602.452883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801856 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -177.150 Base-Backbone interact. energy: -0.001 local terms energy: -157.990833 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.477683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.477683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696091 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -175.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.177553 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.294210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.294210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680236 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.217 local terms energy: -155.936500 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.085 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: 448 Temperature: 1.100000 Total energy: -588.938003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239691 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.044 local terms energy: -157.754744 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.090 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.483653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777575 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.350 local terms energy: -150.708590 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.241471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485255 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.029 local terms energy: -146.917599 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -556.280609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126993 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.242 local terms energy: -140.292779 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.101899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522411 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.002 local terms energy: -147.285913 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.822 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -491.368947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.368947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.391983 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -158.082 Base-Backbone interact. energy: 0.136 local terms energy: -140.857331 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 25.023 (S_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: 449 Temperature: 0.900000 Total energy: -615.849575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.035189 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.000 local terms energy: -170.231295 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.120 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: 449 Temperature: 0.950000 Total energy: -604.771601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.771601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238405 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -165.616890 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -593.206296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454379 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.020 local terms energy: -154.153073 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429406 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -163.246270 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -587.780419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962003 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -167.894 Base-Backbone interact. energy: 0.069 local terms energy: -156.097815 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -579.672367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024791 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.241 local terms energy: -144.766129 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -560.180560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.180560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.629974 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.575 local terms energy: -144.516099 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -47.744 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -570.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.437433 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.002 local terms energy: -147.505213 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -553.484486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699057 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.018 local terms energy: -138.210091 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.450 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -495.894122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.894122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.523926 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.014 local terms energy: -139.313422 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 25.630 (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: 450 Temperature: 0.900000 Total energy: -612.965097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.388766 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.000 local terms energy: -166.998560 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -605.038259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162241 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.395 local terms energy: -161.931556 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.897 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: 450 Temperature: 1.000000 Total energy: -589.430383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.430383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.686088 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.001 local terms energy: -149.457663 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.535 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: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -585.633216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887113 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.016 local terms energy: -152.016117 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -51.883 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: 450 Temperature: 1.100000 Total energy: -573.663639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355815 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.000 local terms energy: -168.590358 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -572.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.681923 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -154.163280 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -582.839935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082610 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.008 local terms energy: -148.648525 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -559.988492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447030 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.178 local terms energy: -152.795264 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -490.654966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.654966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861992 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.783 local terms energy: -134.475511 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 25.207 (S_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: 450 Temperature: 1.350000 Total energy: -544.831364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927414 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.002 local terms energy: -151.364139 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -609.474185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.474185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815861 (E_RNA) where: Base-Base interactions energy: -444.887 where: short stacking energy: -180.327 Base-Backbone interact. energy: -0.123 local terms energy: -164.805678 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -612.432907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.432907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626303 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.575 local terms energy: -165.274812 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -591.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158320 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.006 local terms energy: -162.216411 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.557 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -597.810370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.153432 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.008 local terms energy: -159.547162 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -579.807381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136956 (E_RNA) where: Base-Base interactions energy: -427.128 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.000 local terms energy: -153.008233 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -589.088009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502803 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.002 local terms energy: -160.546226 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.178838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432281 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.042 local terms energy: -150.246453 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -555.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714763 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -162.214 Base-Backbone interact. energy: 0.246 local terms energy: -141.967761 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -484.980178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200394 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.002 local terms energy: -146.499039 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 23.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -549.290062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.290062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602826 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.591 local terms energy: -146.266454 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -45.139 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.436820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.436820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623636 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.001 local terms energy: -168.114543 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.514287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663060 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -164.705110 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -603.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.955775 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.041 local terms energy: -165.281239 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.183769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586048 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.004 local terms energy: -157.761296 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -577.266819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726480 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.002 local terms energy: -146.291452 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561592 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.215 local terms energy: -146.685295 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -569.131723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461393 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.003 local terms energy: -151.263143 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.093 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -560.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236504 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.160 local terms energy: -147.406297 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -551.956154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.956154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607414 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -159.782 Base-Backbone interact. energy: 0.584 local terms energy: -140.892554 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.979 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -489.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122096 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.108 local terms energy: -133.684207 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 22.203 (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: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -615.759844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.759844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.988311 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.003 local terms energy: -170.387672 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.343 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.825241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135746 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.000 local terms energy: -159.418601 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -591.362040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519198 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.576 local terms energy: -153.542371 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.825671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.825671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090353 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.002 local terms energy: -161.727501 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -595.974751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025588 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.575 local terms energy: -161.683991 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -51.220 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -573.691838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957736 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.220 local terms energy: -153.218038 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -574.454375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861978 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.001 local terms energy: -149.438090 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -549.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231546 (E_RNA) where: Base-Base interactions energy: -405.103 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.213 local terms energy: -144.916305 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -539.302457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.904135 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.030 local terms energy: -142.408013 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -468.016480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.016480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267249 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -132.326 Base-Backbone interact. energy: 0.200 local terms energy: -137.956030 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 21.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.550456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.550456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.058768 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.005 local terms energy: -170.126284 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -605.774222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.774222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893522 (E_RNA) where: Base-Base interactions energy: -445.725 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.700440 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.958118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089912 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.002 local terms energy: -154.801119 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.219 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -585.692008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783154 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.011 local terms energy: -159.039799 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -590.297795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.297795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706150 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.010 local terms energy: -158.567821 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -572.464421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113629 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.041 local terms energy: -148.947097 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.696 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -566.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266342 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.229805 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.543 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -561.893562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.551396 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.000 local terms energy: -139.958938 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -549.819947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.819947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304168 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.016 local terms energy: -143.800541 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -49.962 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -466.875386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235006 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.001 local terms energy: -128.128597 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 29.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H53-30737f1a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -603.098445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335232 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.042 local terms energy: -165.781913 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.105 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -600.011361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237366 (E_RNA) where: Base-Base interactions energy: -440.591 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.002 local terms energy: -159.773014 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.137971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829848 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.047 local terms energy: -162.878274 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -603.109265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287436 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -176.446 Base-Backbone interact. energy: -0.003 local terms energy: -159.257642 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.241 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -580.792905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.792905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018970 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.004 local terms energy: -159.635403 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -45.776 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -558.426007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711518 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.002 local terms energy: -149.405898 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -576.385094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.704189 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.222 local terms energy: -155.965575 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -565.373655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.373655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.827378 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.001 local terms energy: -152.121862 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -47.614 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -535.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359222 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.213 local terms energy: -139.080922 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -497.669405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378107 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.089 local terms energy: -139.729150 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 26.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)